GENERAL INFO

Title: 000253758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O
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: -892.245487952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8756 1.2367 1.4023 2.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5046 -131.5430 -138.0115 2.5137 5.9085 -2.8346

JOB |

Energies

Energy Value Units
SCF Done: -892.245504520 Eh
Zero-point correction 0.458321 Eh
Thermal correction to Energy 0.478862 Eh
Thermal correction to Enthalpy 0.479806 Eh
Thermal correction to Gibbs Free Energy 0.411061 Eh
Sum of electronic and zero-point Energies -891.787184 Eh
Sum of electronic and thermal Energies -891.766643 Eh
Sum of electronic and thermal Enthalpies -891.765698 Eh
Sum of electronic and thermal Free Energies -891.834443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 1.2038 -1.4275 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7210 -131.4412 -138.1536 -2.1791 5.7032 2.6855

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