GENERAL INFO

Title: 000113729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87502
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: -1263.85121702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5937 1.9767 -4.2893 4.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3012 -164.6686 -168.4628 -10.8958 16.4162 -0.8545

JOB |

Energies

Energy Value Units
SCF Done: -1263.85120505 Eh
Zero-point correction 0.461986 Eh
Thermal correction to Energy 0.489550 Eh
Thermal correction to Enthalpy 0.490494 Eh
Thermal correction to Gibbs Free Energy 0.399894 Eh
Sum of electronic and zero-point Energies -1263.389219 Eh
Sum of electronic and thermal Energies -1263.361655 Eh
Sum of electronic and thermal Enthalpies -1263.360711 Eh
Sum of electronic and thermal Free Energies -1263.451311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5996 -1.5322 4.4655 4.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9016 -166.5913 -166.7546 7.4992 -18.2415 0.1204

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