GENERAL INFO

Title: propamocarb_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398460
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: -615.186831428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 2.7592 -0.1913 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383

JOB |

Energies

Energy Value Units
SCF Done: -615.186831428 Eh
Zero-point correction 0.295341 Eh
Thermal correction to Energy 0.310859 Eh
Thermal correction to Enthalpy 0.311803 Eh
Thermal correction to Gibbs Free Energy 0.251019 Eh
Sum of electronic and zero-point Energies -614.891490 Eh
Sum of electronic and thermal Energies -614.875972 Eh
Sum of electronic and thermal Enthalpies -614.875028 Eh
Sum of electronic and thermal Free Energies -614.935812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 2.7592 -0.1913 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383

JOB |

Energies

Energy Value Units
SCF Done: -615.186831428 Eh

Energy Value Units
HF -615.1868314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 2.7592 -0.1913 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383

JOB |

Energies

Energy Value Units
SCF Done: -615.186831428 Eh

Energy Value Units
HF -615.1868314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 2.7592 -0.1913 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9803 -88.7978 -84.1144 -4.9580 -0.2763 1.5383

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -615.226937015 Eh

Energy Value Units
HF -615.226937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7540 2.7364 -0.2540 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2453 -88.6551 -83.8428 -4.9609 -0.2203 1.5394

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