GENERAL INFO

Title: 000059504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37686
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: -985.918357245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1195 1.4917 -0.6491 14.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3273 -117.3261 -128.7841 -11.8318 2.4279 -0.2574

JOB |

Energies

Energy Value Units
SCF Done: -985.918148573 Eh
Zero-point correction 0.490975 Eh
Thermal correction to Energy 0.515199 Eh
Thermal correction to Enthalpy 0.516143 Eh
Thermal correction to Gibbs Free Energy 0.436619 Eh
Sum of electronic and zero-point Energies -985.427174 Eh
Sum of electronic and thermal Energies -985.402949 Eh
Sum of electronic and thermal Enthalpies -985.402005 Eh
Sum of electronic and thermal Free Energies -985.481530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0754 -0.9762 -0.2725 13.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8804 -117.9588 -128.8527 9.9329 1.1492 -0.1299

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