GENERAL INFO

Title: 000119581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 14
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: -1517.10175270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8800 -0.5690 -4.3693 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2270 -124.2105 -131.0518 -5.8747 0.6194 -3.6880

JOB |

Energies

Energy Value Units
SCF Done: -1517.10180468 Eh
Zero-point correction 0.273746 Eh
Thermal correction to Energy 0.301355 Eh
Thermal correction to Enthalpy 0.302299 Eh
Thermal correction to Gibbs Free Energy 0.211692 Eh
Sum of electronic and zero-point Energies -1516.828059 Eh
Sum of electronic and thermal Energies -1516.800450 Eh
Sum of electronic and thermal Enthalpies -1516.799506 Eh
Sum of electronic and thermal Free Energies -1516.890113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 -4.4269 0.6457 4.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5597 -132.0452 -138.9746 5.9599 15.6238 -0.5740

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