GENERAL INFO

Title: 000075799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47785
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: -514.756927628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2727 -0.0005 -0.5581 1.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6256 -62.0308 -63.8940 -4.4673 -0.1188 0.5055

JOB |

Energies

Energy Value Units
SCF Done: -514.756911618 Eh
Zero-point correction 0.156657 Eh
Thermal correction to Energy 0.165825 Eh
Thermal correction to Enthalpy 0.166769 Eh
Thermal correction to Gibbs Free Energy 0.121180 Eh
Sum of electronic and zero-point Energies -514.600254 Eh
Sum of electronic and thermal Energies -514.591087 Eh
Sum of electronic and thermal Enthalpies -514.590143 Eh
Sum of electronic and thermal Free Energies -514.635731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2692 -0.0578 0.5629 1.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6253 -61.9067 -63.9924 4.4047 0.3093 -0.3410

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