GENERAL INFO

Title: 000030210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20962
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: -462.057182646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6380 -0.6628 -1.6837 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3441 -50.1933 -57.2358 2.1803 -4.3340 -0.8040

JOB |

Energies

Energy Value Units
SCF Done: -462.057176556 Eh
Zero-point correction 0.196211 Eh
Thermal correction to Energy 0.208375 Eh
Thermal correction to Enthalpy 0.209319 Eh
Thermal correction to Gibbs Free Energy 0.157095 Eh
Sum of electronic and zero-point Energies -461.860966 Eh
Sum of electronic and thermal Energies -461.848802 Eh
Sum of electronic and thermal Enthalpies -461.847858 Eh
Sum of electronic and thermal Free Energies -461.900082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 -0.4388 1.6654 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2871 -49.5882 -57.3310 -2.5830 -3.9666 1.6949

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