GENERAL INFO

Title: 000076918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48442
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: -688.312060766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3881 -0.3840 -0.5641 5.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0423 -76.6471 -83.8856 12.1729 -7.0825 1.8904

JOB |

Energies

Energy Value Units
SCF Done: -688.312052881 Eh
Zero-point correction 0.201071 Eh
Thermal correction to Energy 0.215811 Eh
Thermal correction to Enthalpy 0.216756 Eh
Thermal correction to Gibbs Free Energy 0.158614 Eh
Sum of electronic and zero-point Energies -688.110982 Eh
Sum of electronic and thermal Energies -688.096241 Eh
Sum of electronic and thermal Enthalpies -688.095297 Eh
Sum of electronic and thermal Free Energies -688.153439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3617 0.7507 0.4322 5.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2659 -81.6847 -82.2699 -15.1949 2.2582 4.5172

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