GENERAL INFO

Title: 000061234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44964
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: -462.109086489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 4.5001 2.3044 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4089 -62.9052 -51.4361 -3.3121 0.5035 -3.8075

JOB |

Energies

Energy Value Units
SCF Done: -462.109080537 Eh
Zero-point correction 0.197911 Eh
Thermal correction to Energy 0.209229 Eh
Thermal correction to Enthalpy 0.210173 Eh
Thermal correction to Gibbs Free Energy 0.161896 Eh
Sum of electronic and zero-point Energies -461.911170 Eh
Sum of electronic and thermal Energies -461.899851 Eh
Sum of electronic and thermal Enthalpies -461.898907 Eh
Sum of electronic and thermal Free Energies -461.947185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3392 -4.4260 -2.4201 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1114 -63.1689 -51.7342 3.1496 -0.2006 -4.3720

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