GENERAL INFO

Title: 000224753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -362.331464453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -1.3935 0.0926 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8498 -53.6747 -49.5921 4.1627 0.0251 0.3631

JOB |

Energies

Energy Value Units
SCF Done: -362.331456157 Eh
Zero-point correction 0.117230 Eh
Thermal correction to Energy 0.123787 Eh
Thermal correction to Enthalpy 0.124731 Eh
Thermal correction to Gibbs Free Energy 0.086689 Eh
Sum of electronic and zero-point Energies -362.214226 Eh
Sum of electronic and thermal Energies -362.207669 Eh
Sum of electronic and thermal Enthalpies -362.206725 Eh
Sum of electronic and thermal Free Energies -362.244767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 -1.3983 0.0015 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5993 -54.0858 -49.5676 -3.5015 -0.0032 -0.0024

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