GENERAL INFO

Title: 000001768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1006.81181988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6675 -0.6808 0.2968 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9603 -145.5052 -141.4784 -7.8043 -0.4129 -4.1426

JOB |

Energies

Energy Value Units
SCF Done: -1006.81176638 Eh
Zero-point correction 0.495981 Eh
Thermal correction to Energy 0.524932 Eh
Thermal correction to Enthalpy 0.525877 Eh
Thermal correction to Gibbs Free Energy 0.430486 Eh
Sum of electronic and zero-point Energies -1006.315785 Eh
Sum of electronic and thermal Energies -1006.286834 Eh
Sum of electronic and thermal Enthalpies -1006.285890 Eh
Sum of electronic and thermal Free Energies -1006.381281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8003 0.1238 -0.2766 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7223 -139.8533 -142.0535 7.1625 2.1680 -3.7018

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