GENERAL INFO

Title: 000117565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1338.43510489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.4625 0.0001 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3794 -190.4355 -188.6976 0.0097 6.3017 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1338.43510702 Eh
Zero-point correction 0.422314 Eh
Thermal correction to Energy 0.447319 Eh
Thermal correction to Enthalpy 0.448263 Eh
Thermal correction to Gibbs Free Energy 0.365887 Eh
Sum of electronic and zero-point Energies -1338.012793 Eh
Sum of electronic and thermal Energies -1337.987788 Eh
Sum of electronic and thermal Enthalpies -1337.986844 Eh
Sum of electronic and thermal Free Energies -1338.069220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -3.4627 -0.0003 3.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9921 -190.7455 -189.0822 0.0043 -4.5789 -0.0041

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