GENERAL INFO

Title: 000051359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -877.646609481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5480 0.9100 1.6001 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8453 -92.1484 -111.0722 -5.8444 3.6057 3.9383

JOB |

Energies

Energy Value Units
SCF Done: -877.646602216 Eh
Zero-point correction 0.222486 Eh
Thermal correction to Energy 0.240002 Eh
Thermal correction to Enthalpy 0.240947 Eh
Thermal correction to Gibbs Free Energy 0.176753 Eh
Sum of electronic and zero-point Energies -877.424116 Eh
Sum of electronic and thermal Energies -877.406600 Eh
Sum of electronic and thermal Enthalpies -877.405656 Eh
Sum of electronic and thermal Free Energies -877.469849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5630 -1.0837 -1.4513 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8868 -91.5999 -111.1383 5.5718 -4.2893 2.2688

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