GENERAL INFO

Title: 000114855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 7
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: -1257.36650195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9420 2.0020 -2.1951 4.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2001 -133.4875 -151.3604 -4.7628 -13.9997 11.1878

JOB |

Energies

Energy Value Units
SCF Done: -1257.36656284 Eh
Zero-point correction 0.289484 Eh
Thermal correction to Energy 0.311419 Eh
Thermal correction to Enthalpy 0.312363 Eh
Thermal correction to Gibbs Free Energy 0.239321 Eh
Sum of electronic and zero-point Energies -1257.077079 Eh
Sum of electronic and thermal Energies -1257.055144 Eh
Sum of electronic and thermal Enthalpies -1257.054200 Eh
Sum of electronic and thermal Free Energies -1257.127242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8257 -2.2139 2.1442 4.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1007 -134.1649 -152.0064 6.1998 14.5499 10.3217

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