GENERAL INFO

Title: 000154229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3
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: -742.083604972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 6.1922 -0.5636 6.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2118 -95.4757 -95.4204 -8.8102 1.6090 -0.5810

JOB |

Energies

Energy Value Units
SCF Done: -742.083581724 Eh
Zero-point correction 0.184207 Eh
Thermal correction to Energy 0.196697 Eh
Thermal correction to Enthalpy 0.197641 Eh
Thermal correction to Gibbs Free Energy 0.145474 Eh
Sum of electronic and zero-point Energies -741.899375 Eh
Sum of electronic and thermal Energies -741.886885 Eh
Sum of electronic and thermal Enthalpies -741.885941 Eh
Sum of electronic and thermal Free Energies -741.938107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6719 5.8973 0.0178 6.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2121 -97.8171 -95.5447 -4.7609 -0.0102 0.0942

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