GENERAL INFO

Title: 000006686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -988.460715371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0003 -0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8306 -127.9426 -116.0161 -25.1950 0.0002 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -988.460745186 Eh
Zero-point correction 0.189343 Eh
Thermal correction to Energy 0.204597 Eh
Thermal correction to Enthalpy 0.205541 Eh
Thermal correction to Gibbs Free Energy 0.147563 Eh
Sum of electronic and zero-point Energies -988.271402 Eh
Sum of electronic and thermal Energies -988.256148 Eh
Sum of electronic and thermal Enthalpies -988.255204 Eh
Sum of electronic and thermal Free Energies -988.313183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0003 0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1645 -129.6088 -116.0160 23.2778 -0.0004 -0.0060

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