GENERAL INFO

Title: 000241641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -438.403541701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 2.5374 0.1212 4.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7837 -51.2173 -60.7840 6.7569 0.3103 -0.0825

JOB |

Energies

Energy Value Units
SCF Done: -438.403532725 Eh
Zero-point correction 0.128371 Eh
Thermal correction to Energy 0.137107 Eh
Thermal correction to Enthalpy 0.138051 Eh
Thermal correction to Gibbs Free Energy 0.093842 Eh
Sum of electronic and zero-point Energies -438.275161 Eh
Sum of electronic and thermal Energies -438.266426 Eh
Sum of electronic and thermal Enthalpies -438.265482 Eh
Sum of electronic and thermal Free Energies -438.309691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4858 2.5763 0.0022 4.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6798 -51.4734 -60.7764 -7.0685 -0.0033 -0.0017

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