GENERAL INFO

Title: 000031917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 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: -1018.76612125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 0.1782 -0.0899 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3400 -138.8619 -143.3983 -0.2550 0.7206 -2.6033

JOB |

Energies

Energy Value Units
SCF Done: -1018.76608635 Eh
Zero-point correction 0.482000 Eh
Thermal correction to Energy 0.504114 Eh
Thermal correction to Enthalpy 0.505059 Eh
Thermal correction to Gibbs Free Energy 0.428115 Eh
Sum of electronic and zero-point Energies -1018.284087 Eh
Sum of electronic and thermal Energies -1018.261972 Eh
Sum of electronic and thermal Enthalpies -1018.261028 Eh
Sum of electronic and thermal Free Energies -1018.337971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4405 -0.1899 -0.0206 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7809 -137.7034 -144.5594 -0.7166 -0.5738 0.3808

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