GENERAL INFO

Title: 000008146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -462.078261502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6586 0.0643 1.4575 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5265 -55.4232 -54.0960 -7.1212 -7.8254 1.4917

JOB |

Energies

Energy Value Units
SCF Done: -462.078260754 Eh
Zero-point correction 0.197570 Eh
Thermal correction to Energy 0.209729 Eh
Thermal correction to Enthalpy 0.210673 Eh
Thermal correction to Gibbs Free Energy 0.157931 Eh
Sum of electronic and zero-point Energies -461.880691 Eh
Sum of electronic and thermal Energies -461.868532 Eh
Sum of electronic and thermal Enthalpies -461.867587 Eh
Sum of electronic and thermal Free Energies -461.920330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 -0.1015 1.4625 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4192 -55.4376 -54.2557 -7.3202 7.7485 -1.4365

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