GENERAL INFO

Title: 000094194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61949
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: -969.752464100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4082 -0.4911 1.3195 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7594 -139.9100 -137.9192 -14.6600 -2.7879 -1.1493

JOB |

Energies

Energy Value Units
SCF Done: -969.752482195 Eh
Zero-point correction 0.507621 Eh
Thermal correction to Energy 0.530698 Eh
Thermal correction to Enthalpy 0.531642 Eh
Thermal correction to Gibbs Free Energy 0.458107 Eh
Sum of electronic and zero-point Energies -969.244861 Eh
Sum of electronic and thermal Energies -969.221784 Eh
Sum of electronic and thermal Enthalpies -969.220840 Eh
Sum of electronic and thermal Free Energies -969.294375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4067 0.5087 -1.3133 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5870 -139.9619 -137.9532 14.7836 3.0397 -1.2852

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