GENERAL INFO

Title: 000001070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 1
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: -852.916625083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2490 2.7386 -1.2813 8.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8199 -122.8935 -132.7014 27.0656 -9.4726 -1.1198

JOB |

Energies

Energy Value Units
SCF Done: -852.916575587 Eh
Zero-point correction 0.421210 Eh
Thermal correction to Energy 0.445153 Eh
Thermal correction to Enthalpy 0.446097 Eh
Thermal correction to Gibbs Free Energy 0.366859 Eh
Sum of electronic and zero-point Energies -852.495366 Eh
Sum of electronic and thermal Energies -852.471423 Eh
Sum of electronic and thermal Enthalpies -852.470479 Eh
Sum of electronic and thermal Free Energies -852.549717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2451 -2.7705 -1.2413 8.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2270 -122.8597 -132.8970 27.7014 9.0343 0.5612

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