GENERAL INFO

Title: 000250156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.64248133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0494 -0.4636 -0.7622 1.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6343 -146.1858 -137.8327 5.8384 5.6953 3.7639

JOB |

Energies

Energy Value Units
SCF Done: -1005.64246021 Eh
Zero-point correction 0.478893 Eh
Thermal correction to Energy 0.503842 Eh
Thermal correction to Enthalpy 0.504787 Eh
Thermal correction to Gibbs Free Energy 0.422164 Eh
Sum of electronic and zero-point Energies -1005.163567 Eh
Sum of electronic and thermal Energies -1005.138618 Eh
Sum of electronic and thermal Enthalpies -1005.137674 Eh
Sum of electronic and thermal Free Energies -1005.220296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0378 0.2330 -0.8746 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5519 -147.5448 -136.8231 4.5321 -6.7700 -0.8753

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