GENERAL INFO

Title: 000140544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72631
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: -429.589254364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -0.5516 -1.5070 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3878 -61.4548 -68.6376 -0.9403 1.8721 0.8532

JOB |

Energies

Energy Value Units
SCF Done: -429.589243365 Eh
Zero-point correction 0.272248 Eh
Thermal correction to Energy 0.285869 Eh
Thermal correction to Enthalpy 0.286814 Eh
Thermal correction to Gibbs Free Energy 0.233237 Eh
Sum of electronic and zero-point Energies -429.316995 Eh
Sum of electronic and thermal Energies -429.303374 Eh
Sum of electronic and thermal Enthalpies -429.302430 Eh
Sum of electronic and thermal Free Energies -429.356007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 -0.6009 1.4898 1.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4188 -61.3799 -68.6842 0.8202 1.9176 -0.6353

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