GENERAL INFO

Title: 000015130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 2
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: -1098.74843197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0261 0.1478 2.2192 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9276 -160.1645 -152.5668 -2.0590 -2.5271 -3.7257

JOB |

Energies

Energy Value Units
SCF Done: -1098.74840572 Eh
Zero-point correction 0.484902 Eh
Thermal correction to Energy 0.512432 Eh
Thermal correction to Enthalpy 0.513376 Eh
Thermal correction to Gibbs Free Energy 0.426648 Eh
Sum of electronic and zero-point Energies -1098.263504 Eh
Sum of electronic and thermal Energies -1098.235974 Eh
Sum of electronic and thermal Enthalpies -1098.235030 Eh
Sum of electronic and thermal Free Energies -1098.321757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4891 -1.1406 -1.5751 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8915 -159.8864 -151.2310 5.1661 1.6765 2.8450

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