GENERAL INFO

Title: 000261164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O6
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: -1028.86136542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9799 4.8884 -4.2066 8.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1800 -118.2860 -121.9119 -15.9496 4.4938 -2.5521

JOB |

Energies

Energy Value Units
SCF Done: -1028.86139990 Eh
Zero-point correction 0.238748 Eh
Thermal correction to Energy 0.257928 Eh
Thermal correction to Enthalpy 0.258873 Eh
Thermal correction to Gibbs Free Energy 0.190324 Eh
Sum of electronic and zero-point Energies -1028.622652 Eh
Sum of electronic and thermal Energies -1028.603471 Eh
Sum of electronic and thermal Enthalpies -1028.602527 Eh
Sum of electronic and thermal Free Energies -1028.671076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0738 -6.2971 -0.9974 8.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4601 -118.6433 -121.9505 13.5061 8.9895 2.0001

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