GENERAL INFO

Title: 000101261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -989.524567427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.0585 0.0007 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5998 -130.4007 -118.3762 -0.0028 2.9532 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -989.524575385 Eh
Zero-point correction 0.208400 Eh
Thermal correction to Energy 0.227236 Eh
Thermal correction to Enthalpy 0.228181 Eh
Thermal correction to Gibbs Free Energy 0.159731 Eh
Sum of electronic and zero-point Energies -989.316176 Eh
Sum of electronic and thermal Energies -989.297339 Eh
Sum of electronic and thermal Enthalpies -989.296395 Eh
Sum of electronic and thermal Free Energies -989.364844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -3.0584 0.0007 3.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3889 -128.9424 -118.5885 -0.0023 0.0265 -0.0035

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