GENERAL INFO

Title: 000273867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170266
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: -915.889371493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5635 0.7738 1.7744 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8202 -102.7590 -96.5731 -2.4305 5.7025 0.5127

JOB |

Energies

Energy Value Units
SCF Done: -915.889303292 Eh
Zero-point correction 0.250326 Eh
Thermal correction to Energy 0.264711 Eh
Thermal correction to Enthalpy 0.265655 Eh
Thermal correction to Gibbs Free Energy 0.210058 Eh
Sum of electronic and zero-point Energies -915.638978 Eh
Sum of electronic and thermal Energies -915.624592 Eh
Sum of electronic and thermal Enthalpies -915.623648 Eh
Sum of electronic and thermal Free Energies -915.679246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -0.1192 -1.9085 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4784 -102.6551 -97.0697 4.9577 3.7574 2.0313

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