GENERAL INFO

Title: 000073061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1263.89923261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5245 -0.4626 -1.4333 1.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3096 -154.9841 -163.8495 2.4264 4.2038 -4.7874

JOB |

Energies

Energy Value Units
SCF Done: -1263.89927548 Eh
Zero-point correction 0.466522 Eh
Thermal correction to Energy 0.491509 Eh
Thermal correction to Enthalpy 0.492453 Eh
Thermal correction to Gibbs Free Energy 0.412207 Eh
Sum of electronic and zero-point Energies -1263.432753 Eh
Sum of electronic and thermal Energies -1263.407767 Eh
Sum of electronic and thermal Enthalpies -1263.406822 Eh
Sum of electronic and thermal Free Energies -1263.487069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4679 0.4654 -1.4522 1.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3069 -154.8553 -164.3567 2.7001 -3.7589 4.8972

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