GENERAL INFO

Title: 000250294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157542
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: -814.927885169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1623 0.6434 1.6824 5.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8230 -118.0975 -122.5306 -4.5888 -8.6885 -0.8970

JOB |

Energies

Energy Value Units
SCF Done: -814.927906216 Eh
Zero-point correction 0.426235 Eh
Thermal correction to Energy 0.444668 Eh
Thermal correction to Enthalpy 0.445612 Eh
Thermal correction to Gibbs Free Energy 0.381515 Eh
Sum of electronic and zero-point Energies -814.501671 Eh
Sum of electronic and thermal Energies -814.483238 Eh
Sum of electronic and thermal Enthalpies -814.482294 Eh
Sum of electronic and thermal Free Energies -814.546392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1575 -0.7044 1.6735 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5273 -118.2435 -122.5779 -5.2327 8.8604 1.0643

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