GENERAL INFO

Title: 000067069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38904
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: -514.824556929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3090 0.9371 0.0574 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2205 -56.5023 -68.3265 -4.7460 -0.5543 0.2203

JOB |

Energies

Energy Value Units
SCF Done: -514.824542603 Eh
Zero-point correction 0.157193 Eh
Thermal correction to Energy 0.167060 Eh
Thermal correction to Enthalpy 0.168004 Eh
Thermal correction to Gibbs Free Energy 0.122130 Eh
Sum of electronic and zero-point Energies -514.667350 Eh
Sum of electronic and thermal Energies -514.657483 Eh
Sum of electronic and thermal Enthalpies -514.656539 Eh
Sum of electronic and thermal Free Energies -514.702412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 -0.2334 -0.0010 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3269 -60.3490 -68.3512 -2.4917 0.0156 -0.0055

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