GENERAL INFO

Title: 000107608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 3
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: -1082.95345003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 -2.0590 -0.1480 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9832 -146.4291 -155.6657 -0.4543 19.4647 4.8239

JOB |

Energies

Energy Value Units
SCF Done: -1082.95343725 Eh
Zero-point correction 0.515297 Eh
Thermal correction to Energy 0.540655 Eh
Thermal correction to Enthalpy 0.541599 Eh
Thermal correction to Gibbs Free Energy 0.463054 Eh
Sum of electronic and zero-point Energies -1082.438140 Eh
Sum of electronic and thermal Energies -1082.412782 Eh
Sum of electronic and thermal Enthalpies -1082.411838 Eh
Sum of electronic and thermal Free Energies -1082.490384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 -2.0516 -0.1865 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7214 -146.7350 -155.7534 -1.0077 19.6207 5.1057

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