GENERAL INFO

Title: 000091643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -839.860840872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1831 -2.6889 0.0196 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6887 -92.5171 -122.5956 12.4079 -0.1237 -0.0836

JOB |

Energies

Energy Value Units
SCF Done: -839.860818181 Eh
Zero-point correction 0.266278 Eh
Thermal correction to Energy 0.282664 Eh
Thermal correction to Enthalpy 0.283608 Eh
Thermal correction to Gibbs Free Energy 0.223296 Eh
Sum of electronic and zero-point Energies -839.594540 Eh
Sum of electronic and thermal Energies -839.578154 Eh
Sum of electronic and thermal Enthalpies -839.577210 Eh
Sum of electronic and thermal Free Energies -839.637522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0790 2.7699 0.0020 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8034 -93.4534 -122.5949 14.1038 0.0276 0.0330

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