GENERAL INFO

Title: 000248927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.083815771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 2.2133 -1.8436 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5134 -125.2467 -126.3304 -5.3099 -7.8864 1.8063

JOB |

Energies

Energy Value Units
SCF Done: -890.083831516 Eh
Zero-point correction 0.429559 Eh
Thermal correction to Energy 0.448918 Eh
Thermal correction to Enthalpy 0.449862 Eh
Thermal correction to Gibbs Free Energy 0.383699 Eh
Sum of electronic and zero-point Energies -889.654272 Eh
Sum of electronic and thermal Energies -889.634913 Eh
Sum of electronic and thermal Enthalpies -889.633969 Eh
Sum of electronic and thermal Free Energies -889.700133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -2.2181 1.8379 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5750 -125.3683 -126.3313 5.4003 7.5757 1.9170

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