GENERAL INFO

Title: 000031533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1107.65271915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3769 -1.5023 -0.7427 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6601 -152.8979 -154.4620 6.0768 5.4173 -4.0219

JOB |

Energies

Energy Value Units
SCF Done: -1107.65264615 Eh
Zero-point correction 0.346224 Eh
Thermal correction to Energy 0.366402 Eh
Thermal correction to Enthalpy 0.367346 Eh
Thermal correction to Gibbs Free Energy 0.297153 Eh
Sum of electronic and zero-point Energies -1107.306422 Eh
Sum of electronic and thermal Energies -1107.286245 Eh
Sum of electronic and thermal Enthalpies -1107.285300 Eh
Sum of electronic and thermal Free Energies -1107.355493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4082 -1.4609 -0.5755 5.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5432 -153.9459 -153.2543 8.3901 3.7770 -4.0426

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