GENERAL INFO

Title: 000012888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -723.237132550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -3.7274 -0.0011 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8166 -96.4043 -103.8529 0.0090 0.0031 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -723.237132550 Eh
Zero-point correction 0.203247 Eh
Thermal correction to Energy 0.216166 Eh
Thermal correction to Enthalpy 0.217110 Eh
Thermal correction to Gibbs Free Energy 0.162117 Eh
Sum of electronic and zero-point Energies -723.033886 Eh
Sum of electronic and thermal Energies -723.020967 Eh
Sum of electronic and thermal Enthalpies -723.020022 Eh
Sum of electronic and thermal Free Energies -723.075016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 3.7274 0.0011 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8165 -96.7700 -103.8529 -0.0021 -0.0031 -0.0022

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