GENERAL INFO

Title: 000104573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87102
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: -854.193813257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 1.2557 -0.0475 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6787 -119.3413 -132.9662 3.6829 -0.1161 -0.1434

JOB |

Energies

Energy Value Units
SCF Done: -854.193843502 Eh
Zero-point correction 0.449438 Eh
Thermal correction to Energy 0.471090 Eh
Thermal correction to Enthalpy 0.472034 Eh
Thermal correction to Gibbs Free Energy 0.401583 Eh
Sum of electronic and zero-point Energies -853.744405 Eh
Sum of electronic and thermal Energies -853.722754 Eh
Sum of electronic and thermal Enthalpies -853.721810 Eh
Sum of electronic and thermal Free Energies -853.792260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 1.2228 0.0463 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8655 -119.0840 -132.9668 -3.3291 -0.1066 0.1247

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