GENERAL INFO

Title: 000096916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 5
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: -800.279111478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3141 -2.9032 -0.1124 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7489 -86.2305 -93.8671 9.0286 -0.6484 7.3141

JOB |

Energies

Energy Value Units
SCF Done: -800.279112927 Eh
Zero-point correction 0.186942 Eh
Thermal correction to Energy 0.203342 Eh
Thermal correction to Enthalpy 0.204287 Eh
Thermal correction to Gibbs Free Energy 0.142794 Eh
Sum of electronic and zero-point Energies -800.092171 Eh
Sum of electronic and thermal Energies -800.075771 Eh
Sum of electronic and thermal Enthalpies -800.074826 Eh
Sum of electronic and thermal Free Energies -800.136319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 2.9457 0.0291 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4910 -85.1843 -94.6245 8.1253 1.3994 -6.8667

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