GENERAL INFO

Title: 000280208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.728654714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5844 -0.0542 0.1602 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7755 -61.8142 -65.6270 12.1550 -0.7129 0.1894

JOB |

Energies

Energy Value Units
SCF Done: -514.728678416 Eh
Zero-point correction 0.153143 Eh
Thermal correction to Energy 0.163841 Eh
Thermal correction to Enthalpy 0.164785 Eh
Thermal correction to Gibbs Free Energy 0.117536 Eh
Sum of electronic and zero-point Energies -514.575536 Eh
Sum of electronic and thermal Energies -514.564837 Eh
Sum of electronic and thermal Enthalpies -514.563893 Eh
Sum of electronic and thermal Free Energies -514.611142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5393 0.7287 0.0004 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9065 -64.8563 -65.5943 -12.7029 -0.0011 -0.0016

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