GENERAL INFO

Title: 000194784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.243363603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 -1.0365 -1.0804 1.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7385 -130.7040 -141.9165 -2.8912 -2.7086 -5.5184

JOB |

Energies

Energy Value Units
SCF Done: -929.243373982 Eh
Zero-point correction 0.445908 Eh
Thermal correction to Energy 0.471801 Eh
Thermal correction to Enthalpy 0.472746 Eh
Thermal correction to Gibbs Free Energy 0.384120 Eh
Sum of electronic and zero-point Energies -928.797466 Eh
Sum of electronic and thermal Energies -928.771573 Eh
Sum of electronic and thermal Enthalpies -928.770628 Eh
Sum of electronic and thermal Free Energies -928.859254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0348 -1.0148 -1.1010 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7624 -130.3622 -142.2139 -2.9014 -2.5520 -5.2629

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