GENERAL INFO

Title: 000007480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4373
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: -514.720459512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1712 -0.0002 -0.4728 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8659 -60.5181 -65.9564 -0.0004 -0.7125 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -514.720461226 Eh
Zero-point correction 0.155452 Eh
Thermal correction to Energy 0.165550 Eh
Thermal correction to Enthalpy 0.166494 Eh
Thermal correction to Gibbs Free Energy 0.118584 Eh
Sum of electronic and zero-point Energies -514.565009 Eh
Sum of electronic and thermal Energies -514.554911 Eh
Sum of electronic and thermal Enthalpies -514.553967 Eh
Sum of electronic and thermal Free Energies -514.601877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1692 0.0002 -0.4978 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5667 -60.5181 -65.9373 -0.0004 0.6216 0.0006

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