GENERAL INFO

Title: 000072724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.049086127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3057 -1.2132 4.0513 5.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3821 -98.0526 -104.9784 5.8820 -12.9627 1.6545

JOB |

Energies

Energy Value Units
SCF Done: -733.049073867 Eh
Zero-point correction 0.315332 Eh
Thermal correction to Energy 0.330976 Eh
Thermal correction to Enthalpy 0.331920 Eh
Thermal correction to Gibbs Free Energy 0.273444 Eh
Sum of electronic and zero-point Energies -732.733742 Eh
Sum of electronic and thermal Energies -732.718098 Eh
Sum of electronic and thermal Enthalpies -732.717154 Eh
Sum of electronic and thermal Free Energies -732.775630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2601 1.1428 -4.1084 5.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6010 -98.0462 -105.0471 -5.7274 13.3752 1.5776

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