GENERAL INFO

Title: 000023783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -985.914348756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3006 3.0684 0.0082 14.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9453 -116.6391 -132.3992 -15.5090 -3.1459 2.5956

JOB |

Energies

Energy Value Units
SCF Done: -985.914300733 Eh
Zero-point correction 0.490300 Eh
Thermal correction to Energy 0.515382 Eh
Thermal correction to Enthalpy 0.516326 Eh
Thermal correction to Gibbs Free Energy 0.434431 Eh
Sum of electronic and zero-point Energies -985.424001 Eh
Sum of electronic and thermal Energies -985.398919 Eh
Sum of electronic and thermal Enthalpies -985.397974 Eh
Sum of electronic and thermal Free Energies -985.479870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2421 -1.1953 -1.1475 13.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8512 -120.1545 -132.4345 -8.9083 -1.1156 -1.7616

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