GENERAL INFO

Title: 000223848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.621407844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9432 0.5453 2.0320 6.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9028 -87.2092 -100.5257 -1.5782 3.6062 2.4204

JOB |

Energies

Energy Value Units
SCF Done: -765.621397774 Eh
Zero-point correction 0.233715 Eh
Thermal correction to Energy 0.250933 Eh
Thermal correction to Enthalpy 0.251877 Eh
Thermal correction to Gibbs Free Energy 0.187604 Eh
Sum of electronic and zero-point Energies -765.387683 Eh
Sum of electronic and thermal Energies -765.370465 Eh
Sum of electronic and thermal Enthalpies -765.369521 Eh
Sum of electronic and thermal Free Energies -765.433794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9619 -0.3699 -2.0165 6.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0899 -87.5467 -100.0963 1.9808 -3.7836 3.0254

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