GENERAL INFO

Title: 000092106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.330154615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7447 -0.8277 0.0894 4.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9432 -133.6260 -143.9254 -7.8952 -2.5353 1.3228

JOB |

Energies

Energy Value Units
SCF Done: -967.330157319 Eh
Zero-point correction 0.453336 Eh
Thermal correction to Energy 0.479900 Eh
Thermal correction to Enthalpy 0.480844 Eh
Thermal correction to Gibbs Free Energy 0.395392 Eh
Sum of electronic and zero-point Energies -966.876822 Eh
Sum of electronic and thermal Energies -966.850258 Eh
Sum of electronic and thermal Enthalpies -966.849314 Eh
Sum of electronic and thermal Free Energies -966.934765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7430 0.8391 -0.0620 4.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9080 -133.6180 -143.9625 7.8370 2.7207 1.1852

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