GENERAL INFO

Title: 000188300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -879.701189180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6585 -2.7696 -0.5961 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9409 -117.3447 -111.8333 -0.1501 7.1583 7.9875

JOB |

Energies

Energy Value Units
SCF Done: -879.701197560 Eh
Zero-point correction 0.252006 Eh
Thermal correction to Energy 0.269672 Eh
Thermal correction to Enthalpy 0.270616 Eh
Thermal correction to Gibbs Free Energy 0.206034 Eh
Sum of electronic and zero-point Energies -879.449192 Eh
Sum of electronic and thermal Energies -879.431525 Eh
Sum of electronic and thermal Enthalpies -879.430581 Eh
Sum of electronic and thermal Free Energies -879.495164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7339 2.6629 -0.7264 3.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2361 -117.6141 -112.5432 1.1784 -6.2597 -7.9376

Report data Creative Commons License
This HTML file Creative Commons License