GENERAL INFO

Title: 000046988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30675
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: -538.204898291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0256 -0.0341 -0.0024 1.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2557 -69.4109 -67.0311 13.4488 0.0104 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -538.204896419 Eh
Zero-point correction 0.208016 Eh
Thermal correction to Energy 0.221562 Eh
Thermal correction to Enthalpy 0.222506 Eh
Thermal correction to Gibbs Free Energy 0.165441 Eh
Sum of electronic and zero-point Energies -537.996881 Eh
Sum of electronic and thermal Energies -537.983334 Eh
Sum of electronic and thermal Enthalpies -537.982390 Eh
Sum of electronic and thermal Free Energies -538.039455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 -0.0387 0.0030 1.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4768 -69.5331 -67.0311 -13.3782 -0.0036 0.0009

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