GENERAL INFO

Title: 000151319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -953.876498866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9866 3.3534 -0.2291 7.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0227 -101.9392 -105.2743 -13.2535 0.7137 -5.1716

JOB |

Energies

Energy Value Units
SCF Done: -953.876466480 Eh
Zero-point correction 0.248145 Eh
Thermal correction to Energy 0.267979 Eh
Thermal correction to Enthalpy 0.268923 Eh
Thermal correction to Gibbs Free Energy 0.199562 Eh
Sum of electronic and zero-point Energies -953.628321 Eh
Sum of electronic and thermal Energies -953.608488 Eh
Sum of electronic and thermal Enthalpies -953.607544 Eh
Sum of electronic and thermal Free Energies -953.676904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3504 -2.4237 0.4591 7.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6729 -97.9783 -106.1161 -10.0649 1.8840 5.4981

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