GENERAL INFO

Title: propamocarb_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398458
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: -615.186246632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8388 -2.0304 0.3344 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -615.186246632 Eh
Zero-point correction 0.295077 Eh
Thermal correction to Energy 0.310782 Eh
Thermal correction to Enthalpy 0.311726 Eh
Thermal correction to Gibbs Free Energy 0.249452 Eh
Sum of electronic and zero-point Energies -614.891170 Eh
Sum of electronic and thermal Energies -614.875465 Eh
Sum of electronic and thermal Enthalpies -614.874521 Eh
Sum of electronic and thermal Free Energies -614.936795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8388 -2.0304 0.3344 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -615.186246632 Eh

Energy Value Units
HF -615.1862466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8389 -2.0304 0.3344 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -615.186246632 Eh

Energy Value Units
HF -615.1862466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8389 -2.0304 0.3344 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3435 -85.2539 -81.8228 -6.1707 0.2870 0.4605

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -615.226378137 Eh

Energy Value Units
HF -615.2263781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8255 -2.0413 0.3076 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6795 -85.1123 -81.6678 -6.0492 0.3021 0.4978

Report data Creative Commons License
This HTML file Creative Commons License