GENERAL INFO

Title: 000107172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -613.252189390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 1.9665 0.1238 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7032 -67.8080 -75.3542 0.2234 9.1712 -0.3689

JOB |

Energies

Energy Value Units
SCF Done: -613.252119999 Eh
Zero-point correction 0.211959 Eh
Thermal correction to Energy 0.224763 Eh
Thermal correction to Enthalpy 0.225708 Eh
Thermal correction to Gibbs Free Energy 0.170845 Eh
Sum of electronic and zero-point Energies -613.040161 Eh
Sum of electronic and thermal Energies -613.027357 Eh
Sum of electronic and thermal Enthalpies -613.026412 Eh
Sum of electronic and thermal Free Energies -613.081275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 1.9821 0.1305 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0828 -68.2898 -72.9150 -0.8553 7.7808 0.1783

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