GENERAL INFO

Title: 000287228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.499795172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4371 -0.5885 -2.7447 4.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6782 -83.9472 -81.4533 0.0707 -9.3843 -2.0391

JOB |

Energies

Energy Value Units
SCF Done: -689.499788481 Eh
Zero-point correction 0.228582 Eh
Thermal correction to Energy 0.240996 Eh
Thermal correction to Enthalpy 0.241941 Eh
Thermal correction to Gibbs Free Energy 0.190167 Eh
Sum of electronic and zero-point Energies -689.271206 Eh
Sum of electronic and thermal Energies -689.258792 Eh
Sum of electronic and thermal Enthalpies -689.257848 Eh
Sum of electronic and thermal Free Energies -689.309622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4859 0.0405 2.7457 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6383 -82.7855 -82.3253 -2.1655 -9.1422 2.5251

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