GENERAL INFO

Title: 000111036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88685
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: -386.962995159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4510 0.7959 -1.8359 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1436 -50.5727 -49.0337 -1.3661 -6.1328 -0.1973

JOB |

Energies

Energy Value Units
SCF Done: -386.962968673 Eh
Zero-point correction 0.193527 Eh
Thermal correction to Energy 0.204190 Eh
Thermal correction to Enthalpy 0.205134 Eh
Thermal correction to Gibbs Free Energy 0.156265 Eh
Sum of electronic and zero-point Energies -386.769442 Eh
Sum of electronic and thermal Energies -386.758778 Eh
Sum of electronic and thermal Enthalpies -386.757834 Eh
Sum of electronic and thermal Free Energies -386.806703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4430 0.3832 1.9735 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1421 -50.5415 -49.0128 2.5683 -5.6310 -0.2909

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