GENERAL INFO

Title: 000160699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 7
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: -1027.85906560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6927 -4.5906 0.5020 5.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6870 -131.1630 -111.9463 10.3544 -5.2191 -5.6860

JOB |

Energies

Energy Value Units
SCF Done: -1027.85912465 Eh
Zero-point correction 0.229849 Eh
Thermal correction to Energy 0.249294 Eh
Thermal correction to Enthalpy 0.250239 Eh
Thermal correction to Gibbs Free Energy 0.181660 Eh
Sum of electronic and zero-point Energies -1027.629276 Eh
Sum of electronic and thermal Energies -1027.609830 Eh
Sum of electronic and thermal Enthalpies -1027.608886 Eh
Sum of electronic and thermal Free Energies -1027.677464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4078 -4.8290 0.1689 5.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4680 -129.3476 -113.9833 8.5174 -3.2406 -6.4213

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