GENERAL INFO

Title: 000064008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 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: -1030.36023918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 -0.5447 0.0700 0.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4489 -131.1236 -136.1105 6.3297 -1.9735 1.5066

JOB |

Energies

Energy Value Units
SCF Done: -1030.36019618 Eh
Zero-point correction 0.311517 Eh
Thermal correction to Energy 0.330325 Eh
Thermal correction to Enthalpy 0.331270 Eh
Thermal correction to Gibbs Free Energy 0.261647 Eh
Sum of electronic and zero-point Energies -1030.048679 Eh
Sum of electronic and thermal Energies -1030.029871 Eh
Sum of electronic and thermal Enthalpies -1030.028927 Eh
Sum of electronic and thermal Free Energies -1030.098549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6662 -0.5440 -0.0642 0.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4303 -132.3340 -134.8974 6.7202 -0.3582 2.4000

Report data Creative Commons License
This HTML file Creative Commons License