GENERAL INFO

Title: 000022975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -990.840254563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2555 -3.3166 0.1769 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8353 -116.4754 -113.9021 0.5983 0.1500 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -990.840264010 Eh
Zero-point correction 0.233384 Eh
Thermal correction to Energy 0.252363 Eh
Thermal correction to Enthalpy 0.253307 Eh
Thermal correction to Gibbs Free Energy 0.183513 Eh
Sum of electronic and zero-point Energies -990.606880 Eh
Sum of electronic and thermal Energies -990.587901 Eh
Sum of electronic and thermal Enthalpies -990.586957 Eh
Sum of electronic and thermal Free Energies -990.656751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3013 3.2896 0.0271 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9504 -117.0212 -113.9274 0.9986 0.0209 -0.0069

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