GENERAL INFO

Title: 000070457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47062
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: -538.216713000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 3.8115 -0.0207 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6554 -70.4687 -66.9956 -4.6293 0.0935 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -538.216710902 Eh
Zero-point correction 0.208183 Eh
Thermal correction to Energy 0.221748 Eh
Thermal correction to Enthalpy 0.222692 Eh
Thermal correction to Gibbs Free Energy 0.166173 Eh
Sum of electronic and zero-point Energies -538.008528 Eh
Sum of electronic and thermal Energies -537.994963 Eh
Sum of electronic and thermal Enthalpies -537.994019 Eh
Sum of electronic and thermal Free Energies -538.050538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8040 3.8163 0.0122 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9359 -70.7382 -66.9957 4.1400 0.0781 -0.0005

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