GENERAL INFO

Title: 000095292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1
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: -439.646905307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7066 -0.4925 -0.0029 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5492 -59.2005 -59.8906 13.3123 0.0185 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -439.646917029 Eh
Zero-point correction 0.149955 Eh
Thermal correction to Energy 0.158941 Eh
Thermal correction to Enthalpy 0.159885 Eh
Thermal correction to Gibbs Free Energy 0.115511 Eh
Sum of electronic and zero-point Energies -439.496962 Eh
Sum of electronic and thermal Energies -439.487976 Eh
Sum of electronic and thermal Enthalpies -439.487032 Eh
Sum of electronic and thermal Free Energies -439.531406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 -0.5364 -0.0028 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8241 -59.9097 -59.8907 13.3038 0.0156 -0.0073

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