GENERAL INFO

Title: 000004080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -964.911254856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9205 -1.8493 -0.4932 2.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1537 -129.6571 -136.4709 -5.1321 8.7549 -2.5240

JOB |

Energies

Energy Value Units
SCF Done: -964.911226996 Eh
Zero-point correction 0.415761 Eh
Thermal correction to Energy 0.437252 Eh
Thermal correction to Enthalpy 0.438197 Eh
Thermal correction to Gibbs Free Energy 0.367226 Eh
Sum of electronic and zero-point Energies -964.495466 Eh
Sum of electronic and thermal Energies -964.473975 Eh
Sum of electronic and thermal Enthalpies -964.473030 Eh
Sum of electronic and thermal Free Energies -964.544001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9542 -1.8100 -0.5690 2.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9221 -129.6415 -136.6984 -5.6120 8.5911 -2.0799

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