GENERAL INFO

Title: propamocarb_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398461
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: -615.185957031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8967 2.7048 -0.0648 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -615.185957031 Eh
Zero-point correction 0.295097 Eh
Thermal correction to Energy 0.310816 Eh
Thermal correction to Enthalpy 0.311760 Eh
Thermal correction to Gibbs Free Energy 0.249997 Eh
Sum of electronic and zero-point Energies -614.890860 Eh
Sum of electronic and thermal Energies -614.875141 Eh
Sum of electronic and thermal Enthalpies -614.874197 Eh
Sum of electronic and thermal Free Energies -614.935960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8967 2.7048 -0.0648 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -615.185957031 Eh

Energy Value Units
HF -615.185957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8967 2.7048 -0.0648 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -615.185957031 Eh

Energy Value Units
HF -615.185957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8967 2.7048 -0.0648 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -615.226160246 Eh

Energy Value Units
HF -615.2261602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8773 2.6927 -0.1247 3.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0000 -87.4897 -83.2646 4.9701 0.2166 1.7260

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