GENERAL INFO

Title: 000093016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 4
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: -882.127402843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6899 -2.5272 -1.4689 7.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1397 -114.7095 -109.1376 -15.8026 1.1693 -1.2568

JOB |

Energies

Energy Value Units
SCF Done: -882.127361757 Eh
Zero-point correction 0.299924 Eh
Thermal correction to Energy 0.317188 Eh
Thermal correction to Enthalpy 0.318132 Eh
Thermal correction to Gibbs Free Energy 0.256526 Eh
Sum of electronic and zero-point Energies -881.827438 Eh
Sum of electronic and thermal Energies -881.810174 Eh
Sum of electronic and thermal Enthalpies -881.809230 Eh
Sum of electronic and thermal Free Energies -881.870836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7764 2.3054 -1.4364 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1889 -115.9813 -109.0075 -16.4136 -1.2594 1.0543

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