GENERAL INFO

Title: 000152197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -801.529088093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4009 -0.9008 -2.3783 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3915 -90.3795 -86.7996 -2.2131 -6.7053 -3.5286

JOB |

Energies

Energy Value Units
SCF Done: -801.529068327 Eh
Zero-point correction 0.212475 Eh
Thermal correction to Energy 0.227968 Eh
Thermal correction to Enthalpy 0.228912 Eh
Thermal correction to Gibbs Free Energy 0.167828 Eh
Sum of electronic and zero-point Energies -801.316594 Eh
Sum of electronic and thermal Energies -801.301100 Eh
Sum of electronic and thermal Enthalpies -801.300156 Eh
Sum of electronic and thermal Free Energies -801.361240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4851 0.4224 -2.4931 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7478 -88.8588 -87.9410 -0.8992 6.8338 3.5746

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