GENERAL INFO

Title: 000036428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -689.490860783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8049 -0.7335 0.0469 1.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0485 -79.4359 -89.1883 -1.4883 7.6748 3.9286

JOB |

Energies

Energy Value Units
SCF Done: -689.490853221 Eh
Zero-point correction 0.222428 Eh
Thermal correction to Energy 0.238209 Eh
Thermal correction to Enthalpy 0.239154 Eh
Thermal correction to Gibbs Free Energy 0.178273 Eh
Sum of electronic and zero-point Energies -689.268425 Eh
Sum of electronic and thermal Energies -689.252644 Eh
Sum of electronic and thermal Enthalpies -689.251700 Eh
Sum of electronic and thermal Free Energies -689.312581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8481 0.3998 0.5556 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0452 -81.7620 -87.0281 4.8705 -6.3660 5.4355

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