GENERAL INFO

Title: 000092062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60256
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: -801.520954229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0709 0.9098 1.4780 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6065 -85.0821 -101.9174 -11.3659 5.3270 7.7467

JOB |

Energies

Energy Value Units
SCF Done: -801.520935177 Eh
Zero-point correction 0.212744 Eh
Thermal correction to Energy 0.228564 Eh
Thermal correction to Enthalpy 0.229508 Eh
Thermal correction to Gibbs Free Energy 0.167957 Eh
Sum of electronic and zero-point Energies -801.308191 Eh
Sum of electronic and thermal Energies -801.292372 Eh
Sum of electronic and thermal Enthalpies -801.291427 Eh
Sum of electronic and thermal Free Energies -801.352978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9163 1.7762 0.8834 3.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0208 -84.0446 -105.7225 -7.9204 8.4808 0.3664

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