GENERAL INFO

Title: 000122961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 3
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: -577.487960136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 1.2685 0.7340 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4081 -82.5652 -70.8905 16.2323 0.3487 -1.3032

JOB |

Energies

Energy Value Units
SCF Done: -577.487952447 Eh
Zero-point correction 0.234224 Eh
Thermal correction to Energy 0.249453 Eh
Thermal correction to Enthalpy 0.250397 Eh
Thermal correction to Gibbs Free Energy 0.190143 Eh
Sum of electronic and zero-point Energies -577.253728 Eh
Sum of electronic and thermal Energies -577.238499 Eh
Sum of electronic and thermal Enthalpies -577.237555 Eh
Sum of electronic and thermal Free Energies -577.297810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 -1.3104 0.6638 1.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4747 -83.6286 -70.8358 15.9199 0.5381 0.4936

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