GENERAL INFO

Title: 000075175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49295
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: -735.454911210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -0.0470 -1.1514 2.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1389 -100.5482 -107.8268 5.0849 -6.2019 -2.0100

JOB |

Energies

Energy Value Units
SCF Done: -735.454887651 Eh
Zero-point correction 0.354122 Eh
Thermal correction to Energy 0.373890 Eh
Thermal correction to Enthalpy 0.374834 Eh
Thermal correction to Gibbs Free Energy 0.305818 Eh
Sum of electronic and zero-point Energies -735.100765 Eh
Sum of electronic and thermal Energies -735.080998 Eh
Sum of electronic and thermal Enthalpies -735.080054 Eh
Sum of electronic and thermal Free Energies -735.149069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6352 -0.0370 -1.1452 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9721 -100.2222 -107.9683 5.3850 6.0654 2.0480

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