GENERAL INFO

Title: 000226431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O
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: -814.933250382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8364 -1.4970 0.0692 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7563 -115.9052 -124.6358 7.8971 0.3003 0.2612

JOB |

Energies

Energy Value Units
SCF Done: -814.933250172 Eh
Zero-point correction 0.418136 Eh
Thermal correction to Energy 0.440048 Eh
Thermal correction to Enthalpy 0.440992 Eh
Thermal correction to Gibbs Free Energy 0.370118 Eh
Sum of electronic and zero-point Energies -814.515114 Eh
Sum of electronic and thermal Energies -814.493202 Eh
Sum of electronic and thermal Enthalpies -814.492258 Eh
Sum of electronic and thermal Free Energies -814.563132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8255 1.5201 0.1352 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3921 -116.0427 -124.6485 8.2354 0.2035 -0.4466

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