GENERAL INFO

Title: 000114010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 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: -872.766180854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6000 -1.6876 0.2554 19.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.6470 -104.9817 -132.0971 -3.3431 -10.7682 1.6244

JOB |

Energies

Energy Value Units
SCF Done: -872.766249989 Eh
Zero-point correction 0.481702 Eh
Thermal correction to Energy 0.505396 Eh
Thermal correction to Enthalpy 0.506341 Eh
Thermal correction to Gibbs Free Energy 0.425059 Eh
Sum of electronic and zero-point Energies -872.284548 Eh
Sum of electronic and thermal Energies -872.260854 Eh
Sum of electronic and thermal Enthalpies -872.259909 Eh
Sum of electronic and thermal Free Energies -872.341191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6342 -1.4258 0.0527 21.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
8.7005 -105.4587 -131.6871 -1.8989 -11.3997 3.4699

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