GENERAL INFO

Title: 000134353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74494
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: -688.329829564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0158 -0.7598 -0.6286 5.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2899 -75.9793 -83.2604 -5.8175 -2.6206 -0.6909

JOB |

Energies

Energy Value Units
SCF Done: -688.329800624 Eh
Zero-point correction 0.203956 Eh
Thermal correction to Energy 0.217144 Eh
Thermal correction to Enthalpy 0.218088 Eh
Thermal correction to Gibbs Free Energy 0.164333 Eh
Sum of electronic and zero-point Energies -688.125845 Eh
Sum of electronic and thermal Energies -688.112656 Eh
Sum of electronic and thermal Enthalpies -688.111712 Eh
Sum of electronic and thermal Free Energies -688.165467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8554 1.2872 -0.9475 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4051 -77.3426 -83.1553 -6.3529 1.2928 2.0298

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