GENERAL INFO

Title: 000146729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78517
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: -967.374498050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6079 1.5302 -1.5020 3.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9804 -132.8283 -143.2901 -13.6732 4.4574 2.5617

JOB |

Energies

Energy Value Units
SCF Done: -967.374418285 Eh
Zero-point correction 0.458306 Eh
Thermal correction to Energy 0.482472 Eh
Thermal correction to Enthalpy 0.483416 Eh
Thermal correction to Gibbs Free Energy 0.405086 Eh
Sum of electronic and zero-point Energies -966.916112 Eh
Sum of electronic and thermal Energies -966.891946 Eh
Sum of electronic and thermal Enthalpies -966.891002 Eh
Sum of electronic and thermal Free Energies -966.969333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2641 -2.0386 1.4542 3.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8648 -138.8545 -143.0839 14.4522 -3.7801 3.4747

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