GENERAL INFO

Title: 000264127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O5
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: -877.564855664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7686 4.4129 1.2155 7.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7508 -103.2974 -105.5735 -27.4580 -6.0453 -2.7324

JOB |

Energies

Energy Value Units
SCF Done: -877.564894842 Eh
Zero-point correction 0.223970 Eh
Thermal correction to Energy 0.240857 Eh
Thermal correction to Enthalpy 0.241801 Eh
Thermal correction to Gibbs Free Energy 0.178032 Eh
Sum of electronic and zero-point Energies -877.340925 Eh
Sum of electronic and thermal Energies -877.324038 Eh
Sum of electronic and thermal Enthalpies -877.323094 Eh
Sum of electronic and thermal Free Energies -877.386863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4519 -3.5494 -0.0110 7.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3529 -94.5609 -104.4322 -25.3501 -0.4452 -0.0986

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