GENERAL INFO

Title: 000284145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.411400739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8431 -1.0451 1.1654 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8520 -81.7459 -91.6688 0.8804 -4.4105 1.0150

JOB |

Energies

Energy Value Units
SCF Done: -764.411388158 Eh
Zero-point correction 0.215156 Eh
Thermal correction to Energy 0.229689 Eh
Thermal correction to Enthalpy 0.230634 Eh
Thermal correction to Gibbs Free Energy 0.172416 Eh
Sum of electronic and zero-point Energies -764.196233 Eh
Sum of electronic and thermal Energies -764.181699 Eh
Sum of electronic and thermal Enthalpies -764.180755 Eh
Sum of electronic and thermal Free Energies -764.238972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9743 1.2445 -0.6332 2.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8172 -85.1469 -88.8553 -0.3461 5.3850 4.6712

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