GENERAL INFO

Title: 000107171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 1
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: -854.176917652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 1.8254 -0.3949 1.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4979 -135.7119 -126.6483 -11.6981 1.1644 5.0065

JOB |

Energies

Energy Value Units
SCF Done: -854.176769910 Eh
Zero-point correction 0.451665 Eh
Thermal correction to Energy 0.472999 Eh
Thermal correction to Enthalpy 0.473943 Eh
Thermal correction to Gibbs Free Energy 0.403178 Eh
Sum of electronic and zero-point Energies -853.725105 Eh
Sum of electronic and thermal Energies -853.703771 Eh
Sum of electronic and thermal Enthalpies -853.702827 Eh
Sum of electronic and thermal Free Energies -853.773592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 1.8458 0.3003 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1695 -136.3489 -126.1537 11.4973 0.4795 -4.5040

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