GENERAL INFO

Title: 000230054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141129
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: -514.822053687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4847 0.9415 -1.7665 2.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4173 -58.3163 -70.9528 -0.8675 -4.5650 3.8317

JOB |

Energies

Energy Value Units
SCF Done: -514.822055440 Eh
Zero-point correction 0.157582 Eh
Thermal correction to Energy 0.167534 Eh
Thermal correction to Enthalpy 0.168478 Eh
Thermal correction to Gibbs Free Energy 0.120259 Eh
Sum of electronic and zero-point Energies -514.664474 Eh
Sum of electronic and thermal Energies -514.654521 Eh
Sum of electronic and thermal Enthalpies -514.653577 Eh
Sum of electronic and thermal Free Energies -514.701796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6172 -0.1229 -1.8923 2.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3381 -57.6468 -71.0357 -2.7314 4.2045 1.8670

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