GENERAL INFO

Title: 000200275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1007.80336462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 1.4407 -2.1496 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3663 -145.2147 -147.5181 9.7705 15.3801 0.1802

JOB |

Energies

Energy Value Units
SCF Done: -1007.80334129 Eh
Zero-point correction 0.512041 Eh
Thermal correction to Energy 0.536124 Eh
Thermal correction to Enthalpy 0.537068 Eh
Thermal correction to Gibbs Free Energy 0.460441 Eh
Sum of electronic and zero-point Energies -1007.291300 Eh
Sum of electronic and thermal Energies -1007.267217 Eh
Sum of electronic and thermal Enthalpies -1007.266273 Eh
Sum of electronic and thermal Free Energies -1007.342900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4189 1.2624 -2.2575 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6442 -145.0154 -147.4784 10.9361 14.4371 0.1212

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