GENERAL INFO

Title: 000007187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4642
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: -839.273713042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0001 -0.0046 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8957 -101.8548 -107.7765 4.6537 -0.0187 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -839.273708233 Eh
Zero-point correction 0.203348 Eh
Thermal correction to Energy 0.218807 Eh
Thermal correction to Enthalpy 0.219751 Eh
Thermal correction to Gibbs Free Energy 0.156941 Eh
Sum of electronic and zero-point Energies -839.070360 Eh
Sum of electronic and thermal Energies -839.054901 Eh
Sum of electronic and thermal Enthalpies -839.053957 Eh
Sum of electronic and thermal Free Energies -839.116767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0001 -0.0046 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9232 -101.8275 -107.7765 4.7809 -0.0288 0.0660

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