GENERAL INFO

Title: 000298117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O5
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: -839.563392872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4290 1.1516 -2.3154 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4696 -86.9558 -109.5226 2.1569 4.2704 4.3808

JOB |

Energies

Energy Value Units
SCF Done: -839.563323731 Eh
Zero-point correction 0.215453 Eh
Thermal correction to Energy 0.232625 Eh
Thermal correction to Enthalpy 0.233569 Eh
Thermal correction to Gibbs Free Energy 0.167998 Eh
Sum of electronic and zero-point Energies -839.347871 Eh
Sum of electronic and thermal Energies -839.330699 Eh
Sum of electronic and thermal Enthalpies -839.329755 Eh
Sum of electronic and thermal Free Energies -839.395326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1894 -2.5006 1.0292 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4190 -94.8451 -103.5850 -0.6714 -0.5634 10.4968

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