GENERAL INFO

Title: 000001665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -857.651863577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7673 -1.1540 -0.8906 1.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0688 -132.1532 -132.1591 14.9014 7.9851 -3.5135

JOB |

Energies

Energy Value Units
SCF Done: -857.651870615 Eh
Zero-point correction 0.509153 Eh
Thermal correction to Energy 0.537305 Eh
Thermal correction to Enthalpy 0.538249 Eh
Thermal correction to Gibbs Free Energy 0.444319 Eh
Sum of electronic and zero-point Energies -857.142718 Eh
Sum of electronic and thermal Energies -857.114566 Eh
Sum of electronic and thermal Enthalpies -857.113622 Eh
Sum of electronic and thermal Free Energies -857.207551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7714 1.1994 0.8247 1.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6723 -132.3281 -131.8043 -15.6302 -7.4228 -3.4760

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