GENERAL INFO

Title: 000006678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 O 6
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: -986.091997971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0025 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0277 -109.4242 -108.6098 -0.0014 0.0046 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -986.091997975 Eh
Zero-point correction 0.147136 Eh
Thermal correction to Energy 0.161206 Eh
Thermal correction to Enthalpy 0.162150 Eh
Thermal correction to Gibbs Free Energy 0.105990 Eh
Sum of electronic and zero-point Energies -985.944862 Eh
Sum of electronic and thermal Energies -985.930792 Eh
Sum of electronic and thermal Enthalpies -985.929848 Eh
Sum of electronic and thermal Free Energies -985.986008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0025 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0278 -109.4243 -108.6098 -0.0003 0.0046 -0.0008

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