GENERAL INFO

Title: 000222516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O2
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: -386.968937448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3107 -0.2394 0.1983 3.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3612 -49.5178 -49.8142 -1.1053 3.0410 1.7544

JOB |

Energies

Energy Value Units
SCF Done: -386.968936729 Eh
Zero-point correction 0.193253 Eh
Thermal correction to Energy 0.203993 Eh
Thermal correction to Enthalpy 0.204937 Eh
Thermal correction to Gibbs Free Energy 0.157137 Eh
Sum of electronic and zero-point Energies -386.775684 Eh
Sum of electronic and thermal Energies -386.764944 Eh
Sum of electronic and thermal Enthalpies -386.763999 Eh
Sum of electronic and thermal Free Energies -386.811799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3078 0.3390 0.0190 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3676 -50.9849 -48.4103 2.3258 -2.4144 1.1367

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