GENERAL INFO

Title: 000137356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -983.376207944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6262 1.1832 -0.5492 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0957 -132.7117 -137.8147 -5.1738 -8.8924 -3.7731

JOB |

Energies

Energy Value Units
SCF Done: -983.376253103 Eh
Zero-point correction 0.453233 Eh
Thermal correction to Energy 0.474500 Eh
Thermal correction to Enthalpy 0.475444 Eh
Thermal correction to Gibbs Free Energy 0.400516 Eh
Sum of electronic and zero-point Energies -982.923020 Eh
Sum of electronic and thermal Energies -982.901753 Eh
Sum of electronic and thermal Enthalpies -982.900809 Eh
Sum of electronic and thermal Free Energies -982.975737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5826 -1.1775 -0.6754 2.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3953 -133.3109 -137.2628 -5.5246 8.6064 3.8623

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