GENERAL INFO

Title: 000250494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.399485518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2815 1.3255 -1.2620 1.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1722 -101.4084 -107.4381 -1.1053 2.3256 4.1027

JOB |

Energies

Energy Value Units
SCF Done: -735.399535205 Eh
Zero-point correction 0.354434 Eh
Thermal correction to Energy 0.372900 Eh
Thermal correction to Enthalpy 0.373845 Eh
Thermal correction to Gibbs Free Energy 0.309782 Eh
Sum of electronic and zero-point Energies -735.045102 Eh
Sum of electronic and thermal Energies -735.026635 Eh
Sum of electronic and thermal Enthalpies -735.025691 Eh
Sum of electronic and thermal Free Energies -735.089753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2414 -1.6334 0.8388 1.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0211 -104.5411 -104.5155 1.4669 -1.5505 4.9635

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