GENERAL INFO

Title: 000066539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39381
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: -915.899381992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2189 1.1504 4.9665 5.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9790 -90.8801 -112.1214 0.1662 2.2037 -6.1141

JOB |

Energies

Energy Value Units
SCF Done: -915.899410048 Eh
Zero-point correction 0.245981 Eh
Thermal correction to Energy 0.263705 Eh
Thermal correction to Enthalpy 0.264649 Eh
Thermal correction to Gibbs Free Energy 0.198268 Eh
Sum of electronic and zero-point Energies -915.653429 Eh
Sum of electronic and thermal Energies -915.635705 Eh
Sum of electronic and thermal Enthalpies -915.634761 Eh
Sum of electronic and thermal Free Energies -915.701142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2411 -2.5839 -4.5540 5.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0529 -97.9762 -111.5525 5.2626 -5.8406 -4.4004

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