GENERAL INFO

Title: 000092015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60298
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: -990.806522262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0289 -2.4485 4.1802 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0131 -104.2167 -121.7943 2.5962 2.9614 6.7099

JOB |

Energies

Energy Value Units
SCF Done: -990.806520803 Eh
Zero-point correction 0.234293 Eh
Thermal correction to Energy 0.252207 Eh
Thermal correction to Enthalpy 0.253151 Eh
Thermal correction to Gibbs Free Energy 0.190403 Eh
Sum of electronic and zero-point Energies -990.572228 Eh
Sum of electronic and thermal Energies -990.554314 Eh
Sum of electronic and thermal Enthalpies -990.553370 Eh
Sum of electronic and thermal Free Energies -990.616118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 -2.4315 -4.1845 4.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9021 -104.2074 -121.0921 -2.2113 2.7688 -6.3895

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