GENERAL INFO

Title: 000086653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.187070676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4539 -1.9087 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5836 -58.9867 -69.8175 0.0003 -0.0002 -3.4035

JOB |

Energies

Energy Value Units
SCF Done: -538.187023809 Eh
Zero-point correction 0.206514 Eh
Thermal correction to Energy 0.219445 Eh
Thermal correction to Enthalpy 0.220389 Eh
Thermal correction to Gibbs Free Energy 0.167855 Eh
Sum of electronic and zero-point Energies -537.980510 Eh
Sum of electronic and thermal Energies -537.967579 Eh
Sum of electronic and thermal Enthalpies -537.966635 Eh
Sum of electronic and thermal Free Energies -538.019169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.5556 1.8817 1.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5839 -59.3451 -69.7457 -0.0003 0.0001 3.9478

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