GENERAL INFO

Title: propamocarb_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398462
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H20N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.186598258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -2.3752 0.1002 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829

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Energies

Energy Value Units
SCF Done: -615.186598258 Eh
Zero-point correction 0.295447 Eh
Thermal correction to Energy 0.310953 Eh
Thermal correction to Enthalpy 0.311898 Eh
Thermal correction to Gibbs Free Energy 0.251138 Eh
Sum of electronic and zero-point Energies -614.891151 Eh
Sum of electronic and thermal Energies -614.875645 Eh
Sum of electronic and thermal Enthalpies -614.874701 Eh
Sum of electronic and thermal Free Energies -614.935460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -2.3752 0.1002 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829

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Energies

Energy Value Units
SCF Done: -615.186598258 Eh

Energy Value Units
HF -615.1865983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -2.3752 0.1003 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829

JOB |

Energies

Energy Value Units
SCF Done: -615.186598258 Eh

Energy Value Units
HF -615.1865983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -2.3752 0.1003 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -615.226834604 Eh

Energy Value Units
HF -615.2268346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 -2.3350 0.0295 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2368 -85.4036 -83.9391 5.5456 1.1968 -0.1879

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