GENERAL INFO

Title: 000013084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10285
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: -839.379658023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5567 -0.0001 2.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7558 -98.1862 -106.3909 -0.0001 -5.9885 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -839.379658314 Eh
Zero-point correction 0.205616 Eh
Thermal correction to Energy 0.220621 Eh
Thermal correction to Enthalpy 0.221565 Eh
Thermal correction to Gibbs Free Energy 0.161954 Eh
Sum of electronic and zero-point Energies -839.174042 Eh
Sum of electronic and thermal Energies -839.159038 Eh
Sum of electronic and thermal Enthalpies -839.158093 Eh
Sum of electronic and thermal Free Energies -839.217705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5567 0.0000 2.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7253 -98.3056 -106.4213 -0.0001 -5.9893 -0.0004

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