GENERAL INFO

Title: 000006776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -838.164745172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1918 -103.6179 -105.2536 10.4860 0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -838.164728701 Eh
Zero-point correction 0.183735 Eh
Thermal correction to Energy 0.197463 Eh
Thermal correction to Enthalpy 0.198407 Eh
Thermal correction to Gibbs Free Energy 0.143547 Eh
Sum of electronic and zero-point Energies -837.980994 Eh
Sum of electronic and thermal Energies -837.967266 Eh
Sum of electronic and thermal Enthalpies -837.966321 Eh
Sum of electronic and thermal Free Energies -838.021182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7019 -104.1073 -105.2539 10.0591 -0.0006 -0.0007

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