GENERAL INFO

Title: 000267190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.13111010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0620 -134.9467 -142.9821 9.3829 -2.9641 1.3048

JOB |

Energies

Energy Value Units
SCF Done: -1029.13108010 Eh
Zero-point correction 0.286201 Eh
Thermal correction to Energy 0.303636 Eh
Thermal correction to Enthalpy 0.304581 Eh
Thermal correction to Gibbs Free Energy 0.239470 Eh
Sum of electronic and zero-point Energies -1028.844879 Eh
Sum of electronic and thermal Energies -1028.827444 Eh
Sum of electronic and thermal Enthalpies -1028.826499 Eh
Sum of electronic and thermal Free Energies -1028.891610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6656 -134.6893 -142.6382 -10.2527 -2.1129 -2.0009

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