GENERAL INFO

Title: 000092787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -969.776488699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2588 -2.0238 2.9036 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9690 -136.9226 -140.2671 5.6672 6.3499 -2.0814

JOB |

Energies

Energy Value Units
SCF Done: -969.776503813 Eh
Zero-point correction 0.508137 Eh
Thermal correction to Energy 0.530967 Eh
Thermal correction to Enthalpy 0.531911 Eh
Thermal correction to Gibbs Free Energy 0.458543 Eh
Sum of electronic and zero-point Energies -969.268366 Eh
Sum of electronic and thermal Energies -969.245537 Eh
Sum of electronic and thermal Enthalpies -969.244593 Eh
Sum of electronic and thermal Free Energies -969.317961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2562 -2.0886 -2.8585 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0638 -136.9157 -140.3307 -5.4028 6.6078 1.9605

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