GENERAL INFO

Title: 000036317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23869
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: -667.008505254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 3.8317 0.1554 4.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9719 -79.7238 -90.8607 4.7683 -0.0574 0.5834

JOB |

Energies

Energy Value Units
SCF Done: -667.008503826 Eh
Zero-point correction 0.179297 Eh
Thermal correction to Energy 0.191344 Eh
Thermal correction to Enthalpy 0.192288 Eh
Thermal correction to Gibbs Free Energy 0.139437 Eh
Sum of electronic and zero-point Energies -666.829207 Eh
Sum of electronic and thermal Energies -666.817160 Eh
Sum of electronic and thermal Enthalpies -666.816215 Eh
Sum of electronic and thermal Free Energies -666.869067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 -3.8309 -0.0229 4.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8128 -80.0741 -90.8903 4.7012 0.0068 0.0615

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