GENERAL INFO

Title: 000132068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1068.07841508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8211 2.8648 -3.3868 4.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6199 -112.5827 -131.9444 4.5909 5.1172 1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1068.07841352 Eh
Zero-point correction 0.266933 Eh
Thermal correction to Energy 0.287570 Eh
Thermal correction to Enthalpy 0.288514 Eh
Thermal correction to Gibbs Free Energy 0.217405 Eh
Sum of electronic and zero-point Energies -1067.811480 Eh
Sum of electronic and thermal Energies -1067.790844 Eh
Sum of electronic and thermal Enthalpies -1067.789900 Eh
Sum of electronic and thermal Free Energies -1067.861008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -3.2061 3.0516 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4184 -112.5539 -131.5860 -4.1733 -5.5411 3.6734

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