GENERAL INFO

Title: 000141145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73583
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: -462.090047631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 -0.6101 1.3083 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7516 -57.0542 -52.6002 -2.4647 0.6691 0.6113

JOB |

Energies

Energy Value Units
SCF Done: -462.090009010 Eh
Zero-point correction 0.196318 Eh
Thermal correction to Energy 0.208486 Eh
Thermal correction to Enthalpy 0.209430 Eh
Thermal correction to Gibbs Free Energy 0.158905 Eh
Sum of electronic and zero-point Energies -461.893691 Eh
Sum of electronic and thermal Energies -461.881523 Eh
Sum of electronic and thermal Enthalpies -461.880579 Eh
Sum of electronic and thermal Free Energies -461.931104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3025 0.1967 -1.4177 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3349 -55.8822 -53.2513 2.7361 -1.5595 1.4512

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