GENERAL INFO

Title: 000267481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O4
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: -1257.92283212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2963 -2.8573 5.0437 6.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9850 -150.1876 -159.1087 -2.1470 -13.7179 3.3053

JOB |

Energies

Energy Value Units
SCF Done: -1257.92289074 Eh
Zero-point correction 0.348860 Eh
Thermal correction to Energy 0.373474 Eh
Thermal correction to Enthalpy 0.374418 Eh
Thermal correction to Gibbs Free Energy 0.290923 Eh
Sum of electronic and zero-point Energies -1257.574030 Eh
Sum of electronic and thermal Energies -1257.549417 Eh
Sum of electronic and thermal Enthalpies -1257.548473 Eh
Sum of electronic and thermal Free Energies -1257.631968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5985 -0.8549 5.5488 6.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5536 -150.9030 -159.1801 -5.0362 -12.3523 -0.5175

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