GENERAL INFO

Title: 000071629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1105.20205057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8783 -1.3950 -0.8012 7.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2604 -132.7630 -120.3405 -3.8068 5.3482 -7.9730

JOB |

Energies

Energy Value Units
SCF Done: -1105.20206304 Eh
Zero-point correction 0.267111 Eh
Thermal correction to Energy 0.286744 Eh
Thermal correction to Enthalpy 0.287688 Eh
Thermal correction to Gibbs Free Energy 0.219223 Eh
Sum of electronic and zero-point Energies -1104.934952 Eh
Sum of electronic and thermal Energies -1104.915319 Eh
Sum of electronic and thermal Enthalpies -1104.914375 Eh
Sum of electronic and thermal Free Energies -1104.982840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9125 -1.3721 0.4869 7.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7509 -136.2803 -117.2527 0.8287 6.0950 3.3151

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