GENERAL INFO

Title: 000012136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.816189741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0926 -0.0042 -2.4831 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9901 -58.9306 -64.3543 -0.0248 -11.1009 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -514.816190805 Eh
Zero-point correction 0.157027 Eh
Thermal correction to Energy 0.166375 Eh
Thermal correction to Enthalpy 0.167319 Eh
Thermal correction to Gibbs Free Energy 0.120919 Eh
Sum of electronic and zero-point Energies -514.659164 Eh
Sum of electronic and thermal Energies -514.649816 Eh
Sum of electronic and thermal Enthalpies -514.648872 Eh
Sum of electronic and thermal Free Energies -514.695272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0709 0.0109 2.4925 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5065 -58.9305 -64.6406 0.0527 10.7258 -0.0002

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