GENERAL INFO

Title: Figure4_2_CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C9H11NO
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95D3
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: -479.759960982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8745 -5.7814 -1.0744 6.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4450 -62.6658 -65.8696 8.6135 2.2934 1.3800

JOB |

Energies

Energy Value Units
SCF Done: -479.759960982 Eh
Zero-point correction 0.183329 Eh
Thermal correction to Energy 0.193489 Eh
Thermal correction to Enthalpy 0.194433 Eh
Thermal correction to Gibbs Free Energy 0.148106 Eh
Sum of electronic and zero-point Energies -479.576632 Eh
Sum of electronic and thermal Energies -479.566472 Eh
Sum of electronic and thermal Enthalpies -479.565528 Eh
Sum of electronic and thermal Free Energies -479.611855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8745 -5.7814 -1.0744 6.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4450 -62.6659 -65.8696 8.6136 2.2934 1.3800

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