GENERAL INFO

Title: 000107396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85059
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: -733.068367205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6645 -1.9699 -0.0720 2.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4950 -103.4689 -105.9460 -2.4476 0.2828 0.5229

JOB |

Energies

Energy Value Units
SCF Done: -733.068385325 Eh
Zero-point correction 0.312276 Eh
Thermal correction to Energy 0.330585 Eh
Thermal correction to Enthalpy 0.331529 Eh
Thermal correction to Gibbs Free Energy 0.262183 Eh
Sum of electronic and zero-point Energies -732.756110 Eh
Sum of electronic and thermal Energies -732.737800 Eh
Sum of electronic and thermal Enthalpies -732.736856 Eh
Sum of electronic and thermal Free Energies -732.806203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 1.9745 -0.0211 2.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0695 -103.5075 -105.9693 -3.2425 -0.3576 -0.4972

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