GENERAL INFO

Title: 000181277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.201797330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8626 -1.3677 1.6647 6.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3849 -114.6257 -103.3241 -13.8533 -1.5357 1.1233

JOB |

Energies

Energy Value Units
SCF Done: -808.201787197 Eh
Zero-point correction 0.318981 Eh
Thermal correction to Energy 0.335815 Eh
Thermal correction to Enthalpy 0.336759 Eh
Thermal correction to Gibbs Free Energy 0.275496 Eh
Sum of electronic and zero-point Energies -807.882806 Eh
Sum of electronic and thermal Energies -807.865972 Eh
Sum of electronic and thermal Enthalpies -807.865028 Eh
Sum of electronic and thermal Free Energies -807.926291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8688 1.2023 -1.7676 6.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2558 -115.4065 -103.4980 13.9007 2.0265 1.1472

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