GENERAL INFO

Title: 000074804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41857
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: -688.271993224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4669 3.4618 -1.7886 4.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4318 -80.0790 -85.6422 -6.7399 9.0196 0.4856

JOB |

Energies

Energy Value Units
SCF Done: -688.271984347 Eh
Zero-point correction 0.202741 Eh
Thermal correction to Energy 0.216929 Eh
Thermal correction to Enthalpy 0.217873 Eh
Thermal correction to Gibbs Free Energy 0.158422 Eh
Sum of electronic and zero-point Energies -688.069244 Eh
Sum of electronic and thermal Energies -688.055056 Eh
Sum of electronic and thermal Enthalpies -688.054112 Eh
Sum of electronic and thermal Free Energies -688.113563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4825 3.3109 2.0357 4.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5417 -80.1045 -85.9726 5.1593 8.8391 -0.3666

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