GENERAL INFO

Title: 000021432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14330
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: -429.589973380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 -0.0068 1.7791 1.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1966 -65.4470 -69.2849 -0.3400 3.9252 -0.9557

JOB |

Energies

Energy Value Units
SCF Done: -429.590000993 Eh
Zero-point correction 0.272444 Eh
Thermal correction to Energy 0.286141 Eh
Thermal correction to Enthalpy 0.287085 Eh
Thermal correction to Gibbs Free Energy 0.232332 Eh
Sum of electronic and zero-point Energies -429.317557 Eh
Sum of electronic and thermal Energies -429.303860 Eh
Sum of electronic and thermal Enthalpies -429.302916 Eh
Sum of electronic and thermal Free Energies -429.357669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3227 -0.0485 -1.7763 1.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1293 -65.4027 -69.4106 0.4415 3.8854 0.8875

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