GENERAL INFO

Title: 000016967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.714164497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 0.5592 0.3507 0.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2542 -73.6837 -69.1944 5.3516 4.6709 -3.9568

JOB |

Energies

Energy Value Units
SCF Done: -504.714131310 Eh
Zero-point correction 0.276685 Eh
Thermal correction to Energy 0.291673 Eh
Thermal correction to Enthalpy 0.292617 Eh
Thermal correction to Gibbs Free Energy 0.233334 Eh
Sum of electronic and zero-point Energies -504.437446 Eh
Sum of electronic and thermal Energies -504.422459 Eh
Sum of electronic and thermal Enthalpies -504.421515 Eh
Sum of electronic and thermal Free Energies -504.480797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 -0.4935 -0.4433 0.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0409 -72.2485 -70.7976 -4.3913 -5.4025 -4.5444

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