GENERAL INFO

Title: 000104033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -911.833306667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7486 0.7666 -0.6796 2.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2004 -135.3757 -143.9946 -0.8527 5.7923 -2.0902

JOB |

Energies

Energy Value Units
SCF Done: -911.833304509 Eh
Zero-point correction 0.507070 Eh
Thermal correction to Energy 0.534078 Eh
Thermal correction to Enthalpy 0.535022 Eh
Thermal correction to Gibbs Free Energy 0.448985 Eh
Sum of electronic and zero-point Energies -911.326235 Eh
Sum of electronic and thermal Energies -911.299227 Eh
Sum of electronic and thermal Enthalpies -911.298282 Eh
Sum of electronic and thermal Free Energies -911.384319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7219 -0.6548 -0.8426 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7918 -136.1396 -142.8994 0.1418 -6.5475 3.2222

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