GENERAL INFO

Title: 000016522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12363
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: -688.272356191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2820 1.4746 -0.6838 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2429 -81.6182 -83.6134 -8.0668 3.6088 5.2616

JOB |

Energies

Energy Value Units
SCF Done: -688.272358239 Eh
Zero-point correction 0.201879 Eh
Thermal correction to Energy 0.216669 Eh
Thermal correction to Enthalpy 0.217614 Eh
Thermal correction to Gibbs Free Energy 0.159683 Eh
Sum of electronic and zero-point Energies -688.070479 Eh
Sum of electronic and thermal Energies -688.055689 Eh
Sum of electronic and thermal Enthalpies -688.054745 Eh
Sum of electronic and thermal Free Energies -688.112675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2480 -1.5701 -0.5137 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8067 -83.2420 -82.4102 -7.9288 -2.5987 -5.3849

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