GENERAL INFO

Title: 000271366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O6
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: -915.854789922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7992 1.1502 4.8422 8.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4168 -101.6047 -106.4138 -0.3759 3.8200 0.7242

JOB |

Energies

Energy Value Units
SCF Done: -915.854808011 Eh
Zero-point correction 0.240628 Eh
Thermal correction to Energy 0.259614 Eh
Thermal correction to Enthalpy 0.260558 Eh
Thermal correction to Gibbs Free Energy 0.191372 Eh
Sum of electronic and zero-point Energies -915.614180 Eh
Sum of electronic and thermal Energies -915.595194 Eh
Sum of electronic and thermal Enthalpies -915.594250 Eh
Sum of electronic and thermal Free Energies -915.663436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0787 -1.0767 -4.4415 8.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0280 -101.7276 -107.1691 0.6780 -4.1106 0.7957

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