GENERAL INFO

Title: 000268206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O2
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: -1184.95028248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4377 0.0000 0.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4931 -136.9126 -163.0318 -0.0001 4.4622 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1184.95019701 Eh
Zero-point correction 0.376204 Eh
Thermal correction to Energy 0.399495 Eh
Thermal correction to Enthalpy 0.400439 Eh
Thermal correction to Gibbs Free Energy 0.321594 Eh
Sum of electronic and zero-point Energies -1184.573993 Eh
Sum of electronic and thermal Energies -1184.550702 Eh
Sum of electronic and thermal Enthalpies -1184.549758 Eh
Sum of electronic and thermal Free Energies -1184.628603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4375 0.0000 0.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8790 -136.9410 -163.6491 0.0000 1.3720 0.0000

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