GENERAL INFO

Title: 000081004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 1
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: -722.020228165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 2.5817 -0.0057 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3103 -94.4991 -94.8448 0.0065 -4.6985 0.0320

JOB |

Energies

Energy Value Units
SCF Done: -722.020226200 Eh
Zero-point correction 0.178270 Eh
Thermal correction to Energy 0.192181 Eh
Thermal correction to Enthalpy 0.193125 Eh
Thermal correction to Gibbs Free Energy 0.135668 Eh
Sum of electronic and zero-point Energies -721.841956 Eh
Sum of electronic and thermal Energies -721.828046 Eh
Sum of electronic and thermal Enthalpies -721.827101 Eh
Sum of electronic and thermal Free Energies -721.884558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 2.5817 0.0024 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2649 -94.7195 -94.8901 -0.0174 -5.0093 -0.0322

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