GENERAL INFO

Title: 000135536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -878.568688887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5471 -7.8857 -0.0735 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -115.8750 -111.3220 8.7906 -2.6088 0.1605

JOB |

Energies

Energy Value Units
SCF Done: -878.568718219 Eh
Zero-point correction 0.231575 Eh
Thermal correction to Energy 0.247989 Eh
Thermal correction to Enthalpy 0.248934 Eh
Thermal correction to Gibbs Free Energy 0.185938 Eh
Sum of electronic and zero-point Energies -878.337144 Eh
Sum of electronic and thermal Energies -878.320729 Eh
Sum of electronic and thermal Enthalpies -878.319785 Eh
Sum of electronic and thermal Free Energies -878.382780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2028 -8.0712 0.2424 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8357 -117.0367 -111.5274 7.2514 -2.6664 0.9594

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