GENERAL INFO

Title: 000091171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.968745860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2525 2.7231 -0.4932 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4451 -52.4611 -47.9354 -2.7001 3.6877 -0.7632

JOB |

Energies

Energy Value Units
SCF Done: -386.968737215 Eh
Zero-point correction 0.193837 Eh
Thermal correction to Energy 0.204241 Eh
Thermal correction to Enthalpy 0.205186 Eh
Thermal correction to Gibbs Free Energy 0.157931 Eh
Sum of electronic and zero-point Energies -386.774900 Eh
Sum of electronic and thermal Energies -386.764496 Eh
Sum of electronic and thermal Enthalpies -386.763552 Eh
Sum of electronic and thermal Free Energies -386.810806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2372 -2.7351 -0.4302 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4311 -52.2910 -48.0704 -2.7352 -3.6559 0.7516

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