GENERAL INFO

Title: 000041543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27323
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: -428.354955035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 1.2674 -0.6154 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2057 -65.0641 -62.8272 3.6886 -1.4327 -0.5595

JOB |

Energies

Energy Value Units
SCF Done: -428.354960270 Eh
Zero-point correction 0.248491 Eh
Thermal correction to Energy 0.261932 Eh
Thermal correction to Enthalpy 0.262877 Eh
Thermal correction to Gibbs Free Energy 0.208127 Eh
Sum of electronic and zero-point Energies -428.106469 Eh
Sum of electronic and thermal Energies -428.093028 Eh
Sum of electronic and thermal Enthalpies -428.092084 Eh
Sum of electronic and thermal Free Energies -428.146834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -1.3919 -0.2169 1.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1369 -64.5561 -63.3418 3.8547 0.2561 1.0517

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