GENERAL INFO

Title: 000077018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -667.008445690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 -0.7976 0.0080 0.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2760 -95.9731 -80.4300 -10.4188 0.1040 0.1816

JOB |

Energies

Energy Value Units
SCF Done: -667.008445339 Eh
Zero-point correction 0.179074 Eh
Thermal correction to Energy 0.190325 Eh
Thermal correction to Enthalpy 0.191270 Eh
Thermal correction to Gibbs Free Energy 0.140215 Eh
Sum of electronic and zero-point Energies -666.829371 Eh
Sum of electronic and thermal Energies -666.818120 Eh
Sum of electronic and thermal Enthalpies -666.817176 Eh
Sum of electronic and thermal Free Energies -666.868230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 0.7988 -0.0016 0.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2106 -96.0972 -80.4281 10.3326 -0.0220 0.0561

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