GENERAL INFO

Title: 000185310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111170
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: -1030.01524247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 0.2784 0.7132 0.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0903 -110.7661 -123.0481 11.7840 4.7046 2.8330

JOB |

Energies

Energy Value Units
SCF Done: -1030.01527913 Eh
Zero-point correction 0.261477 Eh
Thermal correction to Energy 0.281641 Eh
Thermal correction to Enthalpy 0.282585 Eh
Thermal correction to Gibbs Free Energy 0.213059 Eh
Sum of electronic and zero-point Energies -1029.753802 Eh
Sum of electronic and thermal Energies -1029.733638 Eh
Sum of electronic and thermal Enthalpies -1029.732694 Eh
Sum of electronic and thermal Free Energies -1029.802220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 0.3453 0.6598 0.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5810 -108.8994 -123.2993 12.8757 3.3692 1.5045

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