GENERAL INFO

Title: 000003210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2104
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: -931.661385103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2397 -1.9464 0.0543 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5906 -136.8608 -134.2838 -3.2328 -0.8399 0.5144

JOB |

Energies

Energy Value Units
SCF Done: -931.661358723 Eh
Zero-point correction 0.492717 Eh
Thermal correction to Energy 0.520290 Eh
Thermal correction to Enthalpy 0.521234 Eh
Thermal correction to Gibbs Free Energy 0.428979 Eh
Sum of electronic and zero-point Energies -931.168641 Eh
Sum of electronic and thermal Energies -931.141069 Eh
Sum of electronic and thermal Enthalpies -931.140125 Eh
Sum of electronic and thermal Free Energies -931.232380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2680 1.9376 -0.1495 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6754 -136.8490 -134.3349 3.3171 0.6803 0.6298

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