GENERAL INFO

Title: 000195370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -931.673172046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1469 2.0531 -0.6366 3.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3079 -136.9258 -136.5722 10.4447 -5.7010 3.7640

JOB |

Energies

Energy Value Units
SCF Done: -931.673094369 Eh
Zero-point correction 0.499806 Eh
Thermal correction to Energy 0.522607 Eh
Thermal correction to Enthalpy 0.523551 Eh
Thermal correction to Gibbs Free Energy 0.451794 Eh
Sum of electronic and zero-point Energies -931.173288 Eh
Sum of electronic and thermal Energies -931.150488 Eh
Sum of electronic and thermal Enthalpies -931.149543 Eh
Sum of electronic and thermal Free Energies -931.221300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1603 2.0838 0.4346 3.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7132 -137.3709 -135.8699 -10.8586 -4.6775 -3.5437

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