GENERAL INFO

Title: 000215215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.698484607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 0.8038 -1.7408 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4835 -124.8256 -127.4325 7.5704 -1.2118 -2.5315

JOB |

Energies

Energy Value Units
SCF Done: -887.698430979 Eh
Zero-point correction 0.379073 Eh
Thermal correction to Energy 0.400253 Eh
Thermal correction to Enthalpy 0.401198 Eh
Thermal correction to Gibbs Free Energy 0.328732 Eh
Sum of electronic and zero-point Energies -887.319358 Eh
Sum of electronic and thermal Energies -887.298178 Eh
Sum of electronic and thermal Enthalpies -887.297233 Eh
Sum of electronic and thermal Free Energies -887.369699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0921 1.7620 0.7615 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5750 -126.6493 -126.9399 1.9264 5.4052 2.8112

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