GENERAL INFO

Title: 000064885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 O 5
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: -1319.39844939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8897 1.5017 -0.6227 6.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6042 -180.6231 -151.6842 21.3679 -31.9121 -11.9464

JOB |

Energies

Energy Value Units
SCF Done: -1319.39841752 Eh
Zero-point correction 0.491584 Eh
Thermal correction to Energy 0.522309 Eh
Thermal correction to Enthalpy 0.523253 Eh
Thermal correction to Gibbs Free Energy 0.422303 Eh
Sum of electronic and zero-point Energies -1318.906834 Eh
Sum of electronic and thermal Energies -1318.876108 Eh
Sum of electronic and thermal Enthalpies -1318.875164 Eh
Sum of electronic and thermal Free Energies -1318.976115 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9250 -1.2904 -0.7466 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6828 -183.6830 -149.8813 16.9493 33.9391 7.9390

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