GENERAL INFO

Title: 000002542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206
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: -967.348389094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 -0.1281 -2.7949 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0468 -137.6387 -139.6296 -1.7472 2.6536 -4.5520

JOB |

Energies

Energy Value Units
SCF Done: -967.348377416 Eh
Zero-point correction 0.456030 Eh
Thermal correction to Energy 0.481325 Eh
Thermal correction to Enthalpy 0.482269 Eh
Thermal correction to Gibbs Free Energy 0.399837 Eh
Sum of electronic and zero-point Energies -966.892348 Eh
Sum of electronic and thermal Energies -966.867053 Eh
Sum of electronic and thermal Enthalpies -966.866108 Eh
Sum of electronic and thermal Free Energies -966.948541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 -0.6440 -2.7137 2.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2478 -135.3365 -142.1331 -2.4062 -1.6833 3.3937

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