GENERAL INFO

Title: 000165014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
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: -1042.53218747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9692 -0.6300 -1.0675 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4077 -134.5002 -146.1898 -12.4207 18.4883 2.3371

JOB |

Energies

Energy Value Units
SCF Done: -1042.53219378 Eh
Zero-point correction 0.467628 Eh
Thermal correction to Energy 0.490765 Eh
Thermal correction to Enthalpy 0.491710 Eh
Thermal correction to Gibbs Free Energy 0.416068 Eh
Sum of electronic and zero-point Energies -1042.064565 Eh
Sum of electronic and thermal Energies -1042.041428 Eh
Sum of electronic and thermal Enthalpies -1042.040484 Eh
Sum of electronic and thermal Free Energies -1042.116125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9805 -0.5268 1.0812 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6933 -135.1672 -146.0170 13.8320 18.1294 -2.9460

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