GENERAL INFO

Title: 000164614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100491
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: -882.146679755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6104 1.5675 1.3964 5.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5002 -110.9025 -111.6359 -17.3959 1.2769 -0.1877

JOB |

Energies

Energy Value Units
SCF Done: -882.146653882 Eh
Zero-point correction 0.298549 Eh
Thermal correction to Energy 0.316888 Eh
Thermal correction to Enthalpy 0.317833 Eh
Thermal correction to Gibbs Free Energy 0.253092 Eh
Sum of electronic and zero-point Energies -881.848105 Eh
Sum of electronic and thermal Energies -881.829766 Eh
Sum of electronic and thermal Enthalpies -881.828821 Eh
Sum of electronic and thermal Free Energies -881.893561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6649 1.3844 1.3696 5.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1761 -112.2139 -111.6542 -18.1674 1.5165 -0.2008

Report data Creative Commons License
This HTML file Creative Commons License