GENERAL INFO

Title: 000164762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100444
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: -1030.05530728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0281 1.7605 1.1175 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2337 -111.4519 -115.7280 2.2205 -8.6539 9.1903

JOB |

Energies

Energy Value Units
SCF Done: -1030.05527279 Eh
Zero-point correction 0.262997 Eh
Thermal correction to Energy 0.281764 Eh
Thermal correction to Enthalpy 0.282709 Eh
Thermal correction to Gibbs Free Energy 0.216244 Eh
Sum of electronic and zero-point Energies -1029.792276 Eh
Sum of electronic and thermal Energies -1029.773508 Eh
Sum of electronic and thermal Enthalpies -1029.772564 Eh
Sum of electronic and thermal Free Energies -1029.839028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0083 -2.0081 0.6300 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3309 -106.8800 -120.0443 0.0776 8.6122 -6.8255

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