GENERAL INFO

Title: 000228411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.590461668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2763 1.2426 1.3521 2.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7476 -104.9006 -105.8321 -5.4668 0.0840 0.8759

JOB |

Energies

Energy Value Units
SCF Done: -878.590503279 Eh
Zero-point correction 0.232249 Eh
Thermal correction to Energy 0.248620 Eh
Thermal correction to Enthalpy 0.249564 Eh
Thermal correction to Gibbs Free Energy 0.187528 Eh
Sum of electronic and zero-point Energies -878.358254 Eh
Sum of electronic and thermal Energies -878.341884 Eh
Sum of electronic and thermal Enthalpies -878.340939 Eh
Sum of electronic and thermal Free Energies -878.402975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2918 -1.1499 1.4176 2.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7416 -104.8510 -105.7847 -5.3648 0.3803 -1.0472

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