GENERAL INFO

Title: 000079980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -915.950015999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5760 -119.8942 -104.7607 10.1947 1.1987 -0.1352

JOB |

Energies

Energy Value Units
SCF Done: -915.950041904 Eh
Zero-point correction 0.244652 Eh
Thermal correction to Energy 0.262674 Eh
Thermal correction to Enthalpy 0.263618 Eh
Thermal correction to Gibbs Free Energy 0.197605 Eh
Sum of electronic and zero-point Energies -915.705390 Eh
Sum of electronic and thermal Energies -915.687368 Eh
Sum of electronic and thermal Enthalpies -915.686423 Eh
Sum of electronic and thermal Free Energies -915.752437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1057 -120.3394 -104.7849 8.8672 0.0153 0.0010

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