GENERAL INFO

Title: 000141427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.363198940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 -1.4594 0.4455 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0962 -66.9989 -61.7202 0.3414 -1.7597 2.9929

JOB |

Energies

Energy Value Units
SCF Done: -428.363169011 Eh
Zero-point correction 0.248428 Eh
Thermal correction to Energy 0.261628 Eh
Thermal correction to Enthalpy 0.262573 Eh
Thermal correction to Gibbs Free Energy 0.210285 Eh
Sum of electronic and zero-point Energies -428.114741 Eh
Sum of electronic and thermal Energies -428.101541 Eh
Sum of electronic and thermal Enthalpies -428.100596 Eh
Sum of electronic and thermal Free Energies -428.152884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1895 1.4663 -0.4422 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0482 -66.9998 -61.7284 -0.2360 1.6741 3.0416

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