GENERAL INFO

Title: 000086765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58352
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: -688.239474229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.0515 0.0040 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6390 -76.3354 -81.9583 0.0063 3.3340 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -688.239468088 Eh
Zero-point correction 0.199743 Eh
Thermal correction to Energy 0.215048 Eh
Thermal correction to Enthalpy 0.215992 Eh
Thermal correction to Gibbs Free Energy 0.153882 Eh
Sum of electronic and zero-point Energies -688.039725 Eh
Sum of electronic and thermal Energies -688.024420 Eh
Sum of electronic and thermal Enthalpies -688.023476 Eh
Sum of electronic and thermal Free Energies -688.085586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.0515 -0.0001 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9033 -76.2990 -81.6945 0.0001 -3.5654 -0.0001

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