GENERAL INFO

Title: 000129980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1266.27386759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4221 1.8198 -3.1050 5.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3206 -165.9986 -170.1730 -4.9532 -19.5448 7.0438

JOB |

Energies

Energy Value Units
SCF Done: -1266.27388006 Eh
Zero-point correction 0.504190 Eh
Thermal correction to Energy 0.534711 Eh
Thermal correction to Enthalpy 0.535656 Eh
Thermal correction to Gibbs Free Energy 0.434180 Eh
Sum of electronic and zero-point Energies -1265.769690 Eh
Sum of electronic and thermal Energies -1265.739169 Eh
Sum of electronic and thermal Enthalpies -1265.738225 Eh
Sum of electronic and thermal Free Energies -1265.839700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4092 -2.6159 -2.4953 5.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0329 -170.0683 -166.3604 1.3495 20.9244 -7.2257

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