GENERAL INFO

Title: 000111778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88341
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: -801.485313510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6964 3.8262 1.2295 6.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6117 -88.8376 -92.8182 -10.7565 -2.8125 1.3344

JOB |

Energies

Energy Value Units
SCF Done: -801.485276638 Eh
Zero-point correction 0.211514 Eh
Thermal correction to Energy 0.227816 Eh
Thermal correction to Enthalpy 0.228760 Eh
Thermal correction to Gibbs Free Energy 0.166238 Eh
Sum of electronic and zero-point Energies -801.273762 Eh
Sum of electronic and thermal Energies -801.257461 Eh
Sum of electronic and thermal Enthalpies -801.256517 Eh
Sum of electronic and thermal Free Energies -801.319039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0002 3.5495 0.0079 6.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9736 -87.0973 -93.2357 10.8345 -0.0456 0.0403

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