GENERAL INFO

Title: 000212635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22N2O6
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1638.47295804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0003 0.8040 0.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
331.2023 -186.7887 -157.2411 -51.6374 -0.0634 -0.0721

JOB |

Energies

Energy Value Units
SCF Done: -1638.47296926 Eh
Zero-point correction 0.440837 Eh
Thermal correction to Energy 0.471924 Eh
Thermal correction to Enthalpy 0.472869 Eh
Thermal correction to Gibbs Free Energy 0.372414 Eh
Sum of electronic and zero-point Energies -1638.032132 Eh
Sum of electronic and thermal Energies -1638.001045 Eh
Sum of electronic and thermal Enthalpies -1638.000101 Eh
Sum of electronic and thermal Free Energies -1638.100556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -1.3012 -0.0002 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
333.0059 -157.1324 -188.5937 -0.0197 41.5707 -0.0024

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