GENERAL INFO

Title: 000065514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38501
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: -967.375254973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5470 -0.0692 -2.9612 7.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4423 -132.6797 -141.1878 -6.9022 10.2038 0.1023

JOB |

Energies

Energy Value Units
SCF Done: -967.375261970 Eh
Zero-point correction 0.465596 Eh
Thermal correction to Energy 0.486143 Eh
Thermal correction to Enthalpy 0.487087 Eh
Thermal correction to Gibbs Free Energy 0.417442 Eh
Sum of electronic and zero-point Energies -966.909666 Eh
Sum of electronic and thermal Energies -966.889119 Eh
Sum of electronic and thermal Enthalpies -966.888175 Eh
Sum of electronic and thermal Free Energies -966.957820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5659 0.1092 2.9151 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9027 -132.6286 -141.0689 7.3271 9.7822 -0.6190

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