GENERAL INFO

Title: 000128915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -854.174567372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7035 -1.6981 -0.8506 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2102 -128.5254 -128.3299 12.5244 6.1485 -2.5591

JOB |

Energies

Energy Value Units
SCF Done: -854.174577419 Eh
Zero-point correction 0.452526 Eh
Thermal correction to Energy 0.472738 Eh
Thermal correction to Enthalpy 0.473682 Eh
Thermal correction to Gibbs Free Energy 0.405859 Eh
Sum of electronic and zero-point Energies -853.722051 Eh
Sum of electronic and thermal Energies -853.701840 Eh
Sum of electronic and thermal Enthalpies -853.700895 Eh
Sum of electronic and thermal Free Energies -853.768718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6874 1.7099 0.8779 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2458 -128.5796 -128.4602 -12.6211 -6.4226 -2.6627

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