GENERAL INFO

Title: 000001851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.101662238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8134 0.1679 1.2365 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1915 -130.4416 -133.1411 2.2552 5.3849 0.2953

JOB |

Energies

Energy Value Units
SCF Done: -928.101607670 Eh
Zero-point correction 0.427546 Eh
Thermal correction to Energy 0.451266 Eh
Thermal correction to Enthalpy 0.452210 Eh
Thermal correction to Gibbs Free Energy 0.373562 Eh
Sum of electronic and zero-point Energies -927.674062 Eh
Sum of electronic and thermal Energies -927.650341 Eh
Sum of electronic and thermal Enthalpies -927.649397 Eh
Sum of electronic and thermal Free Energies -927.728045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7973 -0.3553 -1.2326 3.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7134 -130.7030 -133.2138 -3.0042 -5.3572 -0.0247

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