GENERAL INFO

Title: 000114192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 1 O 1
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: -986.675544299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1300 0.4786 0.8386 0.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0232 -135.0403 -151.2324 9.9049 1.0088 3.5767

JOB |

Energies

Energy Value Units
SCF Done: -986.675473957 Eh
Zero-point correction 0.503737 Eh
Thermal correction to Energy 0.527029 Eh
Thermal correction to Enthalpy 0.527973 Eh
Thermal correction to Gibbs Free Energy 0.450665 Eh
Sum of electronic and zero-point Energies -986.171737 Eh
Sum of electronic and thermal Energies -986.148445 Eh
Sum of electronic and thermal Enthalpies -986.147501 Eh
Sum of electronic and thermal Free Energies -986.224809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1417 0.5189 0.8122 0.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4447 -134.3107 -151.5926 9.7717 0.5779 2.7557

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