GENERAL INFO

Title: 000085747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1005.31202307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 2.6101 -1.6836 3.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0196 -140.6753 -145.8861 9.0577 2.7123 3.4047

JOB |

Energies

Energy Value Units
SCF Done: -1005.31201330 Eh
Zero-point correction 0.464400 Eh
Thermal correction to Energy 0.488452 Eh
Thermal correction to Enthalpy 0.489396 Eh
Thermal correction to Gibbs Free Energy 0.412104 Eh
Sum of electronic and zero-point Energies -1004.847614 Eh
Sum of electronic and thermal Energies -1004.823561 Eh
Sum of electronic and thermal Enthalpies -1004.822617 Eh
Sum of electronic and thermal Free Energies -1004.899910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8247 2.3046 -2.1183 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7201 -139.8898 -146.8415 9.2288 1.4395 2.5013

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