GENERAL INFO

Title: 000292830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34O2
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: -893.651600688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0903 0.0160 -1.2041 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8536 -124.7927 -138.3881 1.1215 2.6929 1.2707

JOB |

Energies

Energy Value Units
SCF Done: -893.651537857 Eh
Zero-point correction 0.490639 Eh
Thermal correction to Energy 0.516282 Eh
Thermal correction to Enthalpy 0.517226 Eh
Thermal correction to Gibbs Free Energy 0.429442 Eh
Sum of electronic and zero-point Energies -893.160899 Eh
Sum of electronic and thermal Energies -893.135256 Eh
Sum of electronic and thermal Enthalpies -893.134311 Eh
Sum of electronic and thermal Free Energies -893.222096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 0.0435 -1.2033 1.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8831 -124.7075 -138.4496 1.2826 -2.8866 -0.6039

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