GENERAL INFO

Title: 000078331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53187
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: -839.352691190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4219 1.0314 1.4173 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0379 -92.2217 -105.2919 2.2474 -0.2535 0.7631

JOB |

Energies

Energy Value Units
SCF Done: -839.352687044 Eh
Zero-point correction 0.204739 Eh
Thermal correction to Energy 0.219739 Eh
Thermal correction to Enthalpy 0.220683 Eh
Thermal correction to Gibbs Free Energy 0.160672 Eh
Sum of electronic and zero-point Energies -839.147948 Eh
Sum of electronic and thermal Energies -839.132948 Eh
Sum of electronic and thermal Enthalpies -839.132004 Eh
Sum of electronic and thermal Free Energies -839.192015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4413 -0.9988 -1.4346 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9683 -92.2317 -105.1337 -1.9804 0.2048 1.1070

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