GENERAL INFO

Title: 000018083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 O 3
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: -1169.07499438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4865 -2.1809 -2.1134 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4482 -159.2196 -158.7615 5.2996 -0.1129 9.6048

JOB |

Energies

Energy Value Units
SCF Done: -1169.07496641 Eh
Zero-point correction 0.489148 Eh
Thermal correction to Energy 0.514457 Eh
Thermal correction to Enthalpy 0.515401 Eh
Thermal correction to Gibbs Free Energy 0.431491 Eh
Sum of electronic and zero-point Energies -1168.585818 Eh
Sum of electronic and thermal Energies -1168.560510 Eh
Sum of electronic and thermal Enthalpies -1168.559565 Eh
Sum of electronic and thermal Free Energies -1168.643475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5709 -2.0678 2.1650 3.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6842 -159.8627 -158.2162 -5.9903 0.6555 -9.7451

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