GENERAL INFO

Title: 000025450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1102.81342541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7068 -0.0205 -2.0083 8.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8976 -133.6607 -129.4847 -5.0766 16.1205 5.4944

JOB |

Energies

Energy Value Units
SCF Done: -1102.81335818 Eh
Zero-point correction 0.223641 Eh
Thermal correction to Energy 0.241380 Eh
Thermal correction to Enthalpy 0.242324 Eh
Thermal correction to Gibbs Free Energy 0.177610 Eh
Sum of electronic and zero-point Energies -1102.589718 Eh
Sum of electronic and thermal Energies -1102.571978 Eh
Sum of electronic and thermal Enthalpies -1102.571034 Eh
Sum of electronic and thermal Free Energies -1102.635748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7408 0.0950 -1.8503 8.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5853 -132.6985 -130.1374 -3.6402 16.4525 6.5983

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