GENERAL INFO

Title: 000005944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3963
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: -688.307558584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8730 0.0027 -4.2263 7.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8696 -88.3494 -82.2314 -0.0019 3.5137 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -688.307585381 Eh
Zero-point correction 0.205138 Eh
Thermal correction to Energy 0.217295 Eh
Thermal correction to Enthalpy 0.218240 Eh
Thermal correction to Gibbs Free Energy 0.167684 Eh
Sum of electronic and zero-point Energies -688.102447 Eh
Sum of electronic and thermal Energies -688.090290 Eh
Sum of electronic and thermal Enthalpies -688.089346 Eh
Sum of electronic and thermal Free Energies -688.139901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9884 0.0010 4.0608 7.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6180 -88.3493 -82.3624 -0.0009 3.7777 -0.0033

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