GENERAL INFO

Title: 000017122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1027.93525259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3264 -0.2796 1.2303 1.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7405 -109.4173 -141.6088 2.4348 2.5334 -2.0014

JOB |

Energies

Energy Value Units
SCF Done: -1027.93523969 Eh
Zero-point correction 0.265566 Eh
Thermal correction to Energy 0.282896 Eh
Thermal correction to Enthalpy 0.283841 Eh
Thermal correction to Gibbs Free Energy 0.218553 Eh
Sum of electronic and zero-point Energies -1027.669674 Eh
Sum of electronic and thermal Energies -1027.652343 Eh
Sum of electronic and thermal Enthalpies -1027.651399 Eh
Sum of electronic and thermal Free Energies -1027.716686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3892 -0.3241 1.1472 1.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7177 -109.1693 -141.9219 1.9678 1.6759 0.3821

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