GENERAL INFO

Title: 000029635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22290
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: -689.467180997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7050 1.3144 -2.1152 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6226 -78.4108 -85.7778 7.9209 2.5495 3.3966

JOB |

Energies

Energy Value Units
SCF Done: -689.467181663 Eh
Zero-point correction 0.222146 Eh
Thermal correction to Energy 0.238168 Eh
Thermal correction to Enthalpy 0.239112 Eh
Thermal correction to Gibbs Free Energy 0.175965 Eh
Sum of electronic and zero-point Energies -689.245036 Eh
Sum of electronic and thermal Energies -689.229014 Eh
Sum of electronic and thermal Enthalpies -689.228070 Eh
Sum of electronic and thermal Free Energies -689.291217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6774 1.3344 -2.1116 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0245 -78.0915 -86.0017 8.0970 2.4343 3.6930

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