GENERAL INFO

Title: 000109629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 4
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: -1259.19957505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0001 0.0005 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8143 -144.6617 -164.5242 -5.4544 4.9089 6.4524

JOB |

Energies

Energy Value Units
SCF Done: -1259.19957400 Eh
Zero-point correction 0.373086 Eh
Thermal correction to Energy 0.398134 Eh
Thermal correction to Enthalpy 0.399078 Eh
Thermal correction to Gibbs Free Energy 0.317131 Eh
Sum of electronic and zero-point Energies -1258.826488 Eh
Sum of electronic and thermal Energies -1258.801440 Eh
Sum of electronic and thermal Enthalpies -1258.800496 Eh
Sum of electronic and thermal Free Energies -1258.882443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 -0.0005 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6591 -143.3223 -166.0192 4.6529 -5.3118 3.9169

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