GENERAL INFO

Title: 000001203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1030.04831489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2978 0.5106 -1.0179 1.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5286 -107.5502 -118.1329 -4.6093 -5.2117 12.7111

JOB |

Energies

Energy Value Units
SCF Done: -1030.04827314 Eh
Zero-point correction 0.262308 Eh
Thermal correction to Energy 0.281242 Eh
Thermal correction to Enthalpy 0.282186 Eh
Thermal correction to Gibbs Free Energy 0.215433 Eh
Sum of electronic and zero-point Energies -1029.785965 Eh
Sum of electronic and thermal Energies -1029.767031 Eh
Sum of electronic and thermal Enthalpies -1029.766087 Eh
Sum of electronic and thermal Free Energies -1029.832840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 0.4471 -1.0487 1.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6415 -105.8331 -119.6794 -4.7190 -4.7860 11.9370

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