GENERAL INFO

Title: 000141319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73448
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: -688.294478234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7587 0.5651 -3.4150 4.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7552 -81.9302 -83.6408 -10.3733 10.2983 0.9293

JOB |

Energies

Energy Value Units
SCF Done: -688.294478613 Eh
Zero-point correction 0.203744 Eh
Thermal correction to Energy 0.217794 Eh
Thermal correction to Enthalpy 0.218738 Eh
Thermal correction to Gibbs Free Energy 0.161478 Eh
Sum of electronic and zero-point Energies -688.090735 Eh
Sum of electronic and thermal Energies -688.076685 Eh
Sum of electronic and thermal Enthalpies -688.075741 Eh
Sum of electronic and thermal Free Energies -688.133000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7276 -0.7205 3.4107 4.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3176 -82.3125 -83.8273 10.5029 -9.2705 1.2540

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