GENERAL INFO

Title: 000128861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.03641019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7668 0.8372 -1.7656 4.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2004 -93.0676 -115.2059 -6.6112 12.3459 -10.5377

JOB |

Energies

Energy Value Units
SCF Done: -1028.03642315 Eh
Zero-point correction 0.229683 Eh
Thermal correction to Energy 0.247611 Eh
Thermal correction to Enthalpy 0.248555 Eh
Thermal correction to Gibbs Free Energy 0.184387 Eh
Sum of electronic and zero-point Energies -1027.806740 Eh
Sum of electronic and thermal Energies -1027.788812 Eh
Sum of electronic and thermal Enthalpies -1027.787868 Eh
Sum of electronic and thermal Free Energies -1027.852036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6407 -1.6683 0.9519 4.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4936 -88.0885 -120.1130 12.2654 -5.4975 0.4077

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