GENERAL INFO

Title: 000135964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70024
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: -688.282917212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 0.4874 0.6175 1.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9965 -74.4079 -87.9985 -1.9299 -2.5627 -1.8825

JOB |

Energies

Energy Value Units
SCF Done: -688.282905128 Eh
Zero-point correction 0.202558 Eh
Thermal correction to Energy 0.216768 Eh
Thermal correction to Enthalpy 0.217713 Eh
Thermal correction to Gibbs Free Energy 0.160814 Eh
Sum of electronic and zero-point Energies -688.080347 Eh
Sum of electronic and thermal Energies -688.066137 Eh
Sum of electronic and thermal Enthalpies -688.065193 Eh
Sum of electronic and thermal Free Energies -688.122091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6713 0.3311 0.6079 1.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7533 -74.3557 -88.3559 -0.8973 -1.8548 -1.1517

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