GENERAL INFO

Title: 000185900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110804
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: -538.256391034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5154 -2.3249 1.9168 3.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4648 -65.0885 -71.2204 -10.0586 -0.6979 -1.4032

JOB |

Energies

Energy Value Units
SCF Done: -538.256386483 Eh
Zero-point correction 0.207711 Eh
Thermal correction to Energy 0.221306 Eh
Thermal correction to Enthalpy 0.222251 Eh
Thermal correction to Gibbs Free Energy 0.164865 Eh
Sum of electronic and zero-point Energies -538.048675 Eh
Sum of electronic and thermal Energies -538.035080 Eh
Sum of electronic and thermal Enthalpies -538.034136 Eh
Sum of electronic and thermal Free Energies -538.091521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 2.3299 -1.9281 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3992 -65.1991 -71.5738 10.1814 0.6957 -0.8952

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