GENERAL INFO

Title: 000024219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16787
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: -462.102307061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4733 2.3283 -1.3579 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4179 -59.1520 -53.4753 -7.0008 -6.2426 3.6276

JOB |

Energies

Energy Value Units
SCF Done: -462.102327935 Eh
Zero-point correction 0.197551 Eh
Thermal correction to Energy 0.209306 Eh
Thermal correction to Enthalpy 0.210250 Eh
Thermal correction to Gibbs Free Energy 0.160459 Eh
Sum of electronic and zero-point Energies -461.904777 Eh
Sum of electronic and thermal Energies -461.893022 Eh
Sum of electronic and thermal Enthalpies -461.892078 Eh
Sum of electronic and thermal Free Energies -461.941869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4941 2.3072 1.3403 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3055 -59.4113 -53.4503 6.9699 -6.5220 -3.4116

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