GENERAL INFO

Title: 000180926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
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: -765.637410436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2252 1.1985 -0.3999 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1254 -90.5496 -91.6569 6.5895 3.0151 -5.1839

JOB |

Energies

Energy Value Units
SCF Done: -765.637425658 Eh
Zero-point correction 0.237272 Eh
Thermal correction to Energy 0.253128 Eh
Thermal correction to Enthalpy 0.254072 Eh
Thermal correction to Gibbs Free Energy 0.191536 Eh
Sum of electronic and zero-point Energies -765.400153 Eh
Sum of electronic and thermal Energies -765.384298 Eh
Sum of electronic and thermal Enthalpies -765.383354 Eh
Sum of electronic and thermal Free Energies -765.445889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8330 0.8827 -0.4171 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7967 -97.4810 -90.3633 3.5762 0.3490 -4.9985

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