GENERAL INFO

Title: 000057008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 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: -1153.09246100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1936 -3.0502 -1.5818 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1085 -159.7727 -155.1864 10.3032 7.0932 -3.2524

JOB |

Energies

Energy Value Units
SCF Done: -1153.09241954 Eh
Zero-point correction 0.497544 Eh
Thermal correction to Energy 0.524921 Eh
Thermal correction to Enthalpy 0.525865 Eh
Thermal correction to Gibbs Free Energy 0.437201 Eh
Sum of electronic and zero-point Energies -1152.594875 Eh
Sum of electronic and thermal Energies -1152.567499 Eh
Sum of electronic and thermal Enthalpies -1152.566555 Eh
Sum of electronic and thermal Free Energies -1152.655218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1793 3.0014 1.7000 4.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0794 -159.4878 -155.6578 -10.3731 -6.8934 -3.5307

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