GENERAL INFO

Title: 000164163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -955.200116505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1393 -0.7893 1.2770 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2780 -115.2769 -130.1696 -4.8328 8.2378 -2.6272

JOB |

Energies

Energy Value Units
SCF Done: -955.200147232 Eh
Zero-point correction 0.306750 Eh
Thermal correction to Energy 0.324635 Eh
Thermal correction to Enthalpy 0.325579 Eh
Thermal correction to Gibbs Free Energy 0.257686 Eh
Sum of electronic and zero-point Energies -954.893397 Eh
Sum of electronic and thermal Energies -954.875512 Eh
Sum of electronic and thermal Enthalpies -954.874568 Eh
Sum of electronic and thermal Free Energies -954.942461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1777 0.7243 -1.2499 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6891 -114.8954 -130.0665 3.8410 -8.0017 -2.8904

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