GENERAL INFO

Title: 000088556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.409689366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6437 -1.1740 -1.1605 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0690 -105.2899 -103.4339 4.4596 4.3435 -5.4990

JOB |

Energies

Energy Value Units
SCF Done: -735.409628042 Eh
Zero-point correction 0.352692 Eh
Thermal correction to Energy 0.372964 Eh
Thermal correction to Enthalpy 0.373908 Eh
Thermal correction to Gibbs Free Energy 0.301757 Eh
Sum of electronic and zero-point Energies -735.056936 Eh
Sum of electronic and thermal Energies -735.036664 Eh
Sum of electronic and thermal Enthalpies -735.035720 Eh
Sum of electronic and thermal Free Energies -735.107871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6266 -1.2842 1.0935 3.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8425 -104.8938 -103.8490 -3.8721 4.6129 5.6372

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