GENERAL INFO

Title: 000022514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -909.839214529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9924 2.9396 -0.4857 11.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8261 -111.5387 -121.4162 -8.6329 0.9599 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -909.839075708 Eh
Zero-point correction 0.483842 Eh
Thermal correction to Energy 0.504932 Eh
Thermal correction to Enthalpy 0.505877 Eh
Thermal correction to Gibbs Free Energy 0.433298 Eh
Sum of electronic and zero-point Energies -909.355234 Eh
Sum of electronic and thermal Energies -909.334143 Eh
Sum of electronic and thermal Enthalpies -909.333199 Eh
Sum of electronic and thermal Free Energies -909.405778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2913 -3.3981 -0.6530 10.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6729 -110.1905 -121.3807 -11.7130 -1.5465 0.5956

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