GENERAL INFO

Title: 000194261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.298184955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5605 -1.9715 -0.9923 2.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4688 -76.7943 -81.2708 -2.3462 6.0322 -7.7013

JOB |

Energies

Energy Value Units
SCF Done: -688.298171799 Eh
Zero-point correction 0.201081 Eh
Thermal correction to Energy 0.215205 Eh
Thermal correction to Enthalpy 0.216150 Eh
Thermal correction to Gibbs Free Energy 0.159400 Eh
Sum of electronic and zero-point Energies -688.097091 Eh
Sum of electronic and thermal Energies -688.082966 Eh
Sum of electronic and thermal Enthalpies -688.082022 Eh
Sum of electronic and thermal Free Energies -688.138772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4327 0.8338 2.1358 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7919 -72.9576 -87.1823 6.2965 -2.3932 2.5208

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