GENERAL INFO

Title: 000189665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116910
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: -1007.79104331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 -1.4574 0.6425 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1605 -150.9550 -147.9852 4.3506 -8.1713 3.4855

JOB |

Energies

Energy Value Units
SCF Done: -1007.79110268 Eh
Zero-point correction 0.509539 Eh
Thermal correction to Energy 0.534039 Eh
Thermal correction to Enthalpy 0.534983 Eh
Thermal correction to Gibbs Free Energy 0.456545 Eh
Sum of electronic and zero-point Energies -1007.281564 Eh
Sum of electronic and thermal Energies -1007.257064 Eh
Sum of electronic and thermal Enthalpies -1007.256119 Eh
Sum of electronic and thermal Free Energies -1007.334558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0227 1.5548 0.3544 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2178 -151.6387 -147.1904 6.0303 7.1579 -2.6166

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