GENERAL INFO

Title: 000191674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.437030658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7252 0.5881 0.0417 1.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7288 -137.3802 -133.1269 -0.9545 2.5663 6.7485

JOB |

Energies

Energy Value Units
SCF Done: -930.437036374 Eh
Zero-point correction 0.473458 Eh
Thermal correction to Energy 0.498194 Eh
Thermal correction to Enthalpy 0.499138 Eh
Thermal correction to Gibbs Free Energy 0.419605 Eh
Sum of electronic and zero-point Energies -929.963578 Eh
Sum of electronic and thermal Energies -929.938842 Eh
Sum of electronic and thermal Enthalpies -929.937898 Eh
Sum of electronic and thermal Free Energies -930.017431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 -0.6197 -0.0130 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4486 -137.3145 -133.3520 -0.6240 -2.4125 -6.8252

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