GENERAL INFO

Title: 000042354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1188.94212955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7236 -5.4410 0.1639 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3902 -158.5300 -156.6600 9.9195 10.6994 7.5654

JOB |

Energies

Energy Value Units
SCF Done: -1188.94208359 Eh
Zero-point correction 0.473730 Eh
Thermal correction to Energy 0.500522 Eh
Thermal correction to Enthalpy 0.501466 Eh
Thermal correction to Gibbs Free Energy 0.414998 Eh
Sum of electronic and zero-point Energies -1188.468354 Eh
Sum of electronic and thermal Energies -1188.441561 Eh
Sum of electronic and thermal Enthalpies -1188.440617 Eh
Sum of electronic and thermal Free Energies -1188.527086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6132 5.4969 0.0651 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7672 -159.3513 -157.2489 10.1342 -10.3926 -6.5612

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