GENERAL INFO

Title: 000188697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -731.826050326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4416 -3.2283 1.8084 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9300 -95.7473 -110.3745 -7.4669 -5.3710 5.9872

JOB |

Energies

Energy Value Units
SCF Done: -731.826067874 Eh
Zero-point correction 0.289179 Eh
Thermal correction to Energy 0.305874 Eh
Thermal correction to Enthalpy 0.306818 Eh
Thermal correction to Gibbs Free Energy 0.246046 Eh
Sum of electronic and zero-point Energies -731.536889 Eh
Sum of electronic and thermal Energies -731.520194 Eh
Sum of electronic and thermal Enthalpies -731.519250 Eh
Sum of electronic and thermal Free Energies -731.580022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 -3.2378 1.8204 3.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0759 -95.5931 -110.8185 -7.9041 -4.5740 6.1457

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