GENERAL INFO

Title: 000007346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4500
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: -538.255204592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -4.3889 -1.4820 4.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4403 -74.8648 -65.3941 -0.0122 0.0132 -3.1437

JOB |

Energies

Energy Value Units
SCF Done: -538.255209576 Eh
Zero-point correction 0.206654 Eh
Thermal correction to Energy 0.219615 Eh
Thermal correction to Enthalpy 0.220559 Eh
Thermal correction to Gibbs Free Energy 0.166820 Eh
Sum of electronic and zero-point Energies -538.048555 Eh
Sum of electronic and thermal Energies -538.035595 Eh
Sum of electronic and thermal Enthalpies -538.034650 Eh
Sum of electronic and thermal Free Energies -538.088389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.2469 1.8494 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4397 -73.8983 -66.2469 0.0100 -0.0130 -4.1100

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