GENERAL INFO

Title: 000040152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 1
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: -429.584585652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 -1.5676 -0.6345 1.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2515 -73.0920 -61.7173 -2.3336 -0.5635 -0.1735

JOB |

Energies

Energy Value Units
SCF Done: -429.584543174 Eh
Zero-point correction 0.272968 Eh
Thermal correction to Energy 0.286748 Eh
Thermal correction to Enthalpy 0.287692 Eh
Thermal correction to Gibbs Free Energy 0.232274 Eh
Sum of electronic and zero-point Energies -429.311575 Eh
Sum of electronic and thermal Energies -429.297795 Eh
Sum of electronic and thermal Enthalpies -429.296851 Eh
Sum of electronic and thermal Free Energies -429.352269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 -1.5370 -0.6335 1.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4258 -73.0051 -61.7064 -2.5990 -0.5714 -0.1282

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