GENERAL INFO

Title: 000031403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -969.774633663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 3.6146 1.9600 4.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1547 -145.8408 -138.0183 -6.4775 3.4864 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -969.774569254 Eh
Zero-point correction 0.508255 Eh
Thermal correction to Energy 0.531070 Eh
Thermal correction to Enthalpy 0.532014 Eh
Thermal correction to Gibbs Free Energy 0.458304 Eh
Sum of electronic and zero-point Energies -969.266314 Eh
Sum of electronic and thermal Energies -969.243500 Eh
Sum of electronic and thermal Enthalpies -969.242555 Eh
Sum of electronic and thermal Free Energies -969.316265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1884 3.1945 -2.5892 4.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2105 -145.7696 -138.1690 7.0753 2.1494 0.9734

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