GENERAL INFO

Title: 000001778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3
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: -1005.56610295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0071 -0.3710 -0.2991 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7244 -140.7391 -145.6257 -8.0856 -5.1641 -5.9337

JOB |

Energies

Energy Value Units
SCF Done: -1005.56615226 Eh
Zero-point correction 0.473611 Eh
Thermal correction to Energy 0.500510 Eh
Thermal correction to Enthalpy 0.501454 Eh
Thermal correction to Gibbs Free Energy 0.412065 Eh
Sum of electronic and zero-point Energies -1005.092541 Eh
Sum of electronic and thermal Energies -1005.065643 Eh
Sum of electronic and thermal Enthalpies -1005.064698 Eh
Sum of electronic and thermal Free Energies -1005.154088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0391 -0.2458 0.1981 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4435 -146.7111 -138.0832 -6.6366 6.6014 4.0326

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