GENERAL INFO

Title: 000156387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1181.08007698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2993 -6.1058 -2.0228 6.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0603 -166.7257 -142.0826 -3.4126 -0.4226 9.2846

JOB |

Energies

Energy Value Units
SCF Done: -1181.08008092 Eh
Zero-point correction 0.261702 Eh
Thermal correction to Energy 0.283192 Eh
Thermal correction to Enthalpy 0.284136 Eh
Thermal correction to Gibbs Free Energy 0.210104 Eh
Sum of electronic and zero-point Energies -1180.818379 Eh
Sum of electronic and thermal Energies -1180.796889 Eh
Sum of electronic and thermal Enthalpies -1180.795945 Eh
Sum of electronic and thermal Free Energies -1180.869977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3377 -6.0691 2.0879 6.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7001 -167.6453 -142.0555 3.9483 0.5542 -8.2357

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