GENERAL INFO

Title: 000138260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72277
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: -386.949501935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 -1.6052 1.6226 2.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9638 -48.0208 -51.4712 -0.4595 -0.7282 -1.4227

JOB |

Energies

Energy Value Units
SCF Done: -386.949475144 Eh
Zero-point correction 0.192897 Eh
Thermal correction to Energy 0.203836 Eh
Thermal correction to Enthalpy 0.204780 Eh
Thermal correction to Gibbs Free Energy 0.156102 Eh
Sum of electronic and zero-point Energies -386.756578 Eh
Sum of electronic and thermal Energies -386.745639 Eh
Sum of electronic and thermal Enthalpies -386.744695 Eh
Sum of electronic and thermal Free Energies -386.793374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1429 1.4886 1.5697 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0490 -47.8704 -51.5169 -0.5563 1.0167 1.1354

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