GENERAL INFO

Title: 000078188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -839.364242427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2824 2.7571 -0.5258 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7827 -103.8747 -100.6803 7.5063 -4.3698 11.8850

JOB |

Energies

Energy Value Units
SCF Done: -839.364232929 Eh
Zero-point correction 0.204958 Eh
Thermal correction to Energy 0.220092 Eh
Thermal correction to Enthalpy 0.221037 Eh
Thermal correction to Gibbs Free Energy 0.161180 Eh
Sum of electronic and zero-point Energies -839.159274 Eh
Sum of electronic and thermal Energies -839.144141 Eh
Sum of electronic and thermal Enthalpies -839.143196 Eh
Sum of electronic and thermal Free Energies -839.203053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2577 -2.2725 -1.6811 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9897 -94.1231 -110.6776 4.5267 6.1860 -9.3025

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