GENERAL INFO

Title: 000018650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13425
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: -930.524402839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1756 1.1174 -0.6655 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3468 -133.2691 -140.0804 10.1070 -21.1888 2.5108

JOB |

Energies

Energy Value Units
SCF Done: -930.524531091 Eh
Zero-point correction 0.479750 Eh
Thermal correction to Energy 0.501220 Eh
Thermal correction to Enthalpy 0.502164 Eh
Thermal correction to Gibbs Free Energy 0.431997 Eh
Sum of electronic and zero-point Energies -930.044781 Eh
Sum of electronic and thermal Energies -930.023311 Eh
Sum of electronic and thermal Enthalpies -930.022367 Eh
Sum of electronic and thermal Free Energies -930.092534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1709 1.1674 0.5911 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4546 -133.7702 -139.9244 -12.0046 -20.3855 -3.1553

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