GENERAL INFO

Title: 000095223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -743.105989439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 -5.0761 0.1421 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1259 -99.0962 -101.9483 5.5174 0.1422 0.0793

JOB |

Energies

Energy Value Units
SCF Done: -743.105950863 Eh
Zero-point correction 0.191069 Eh
Thermal correction to Energy 0.203228 Eh
Thermal correction to Enthalpy 0.204172 Eh
Thermal correction to Gibbs Free Energy 0.152606 Eh
Sum of electronic and zero-point Energies -742.914882 Eh
Sum of electronic and thermal Energies -742.902723 Eh
Sum of electronic and thermal Enthalpies -742.901779 Eh
Sum of electronic and thermal Free Energies -742.953345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3041 -5.1389 0.0032 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9585 -98.5475 -101.9467 5.0838 -0.0022 0.0075

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