GENERAL INFO

Title: 000238262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.985411828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2248 -0.3326 1.2485 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8132 -103.0119 -114.8384 5.2655 -19.3633 4.5201

JOB |

Energies

Energy Value Units
SCF Done: -953.985389952 Eh
Zero-point correction 0.246979 Eh
Thermal correction to Energy 0.267365 Eh
Thermal correction to Enthalpy 0.268309 Eh
Thermal correction to Gibbs Free Energy 0.192614 Eh
Sum of electronic and zero-point Energies -953.738411 Eh
Sum of electronic and thermal Energies -953.718025 Eh
Sum of electronic and thermal Enthalpies -953.717081 Eh
Sum of electronic and thermal Free Energies -953.792776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3221 0.5821 1.0407 1.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6662 -103.7132 -110.4009 13.9998 16.5329 -5.0190

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