GENERAL INFO

Title: 000008159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.552585241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3821 1.7712 -0.0032 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4085 -73.7562 -67.3466 -10.3002 0.0008 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -503.552585959 Eh
Zero-point correction 0.254722 Eh
Thermal correction to Energy 0.269304 Eh
Thermal correction to Enthalpy 0.270248 Eh
Thermal correction to Gibbs Free Energy 0.210559 Eh
Sum of electronic and zero-point Energies -503.297864 Eh
Sum of electronic and thermal Energies -503.283282 Eh
Sum of electronic and thermal Enthalpies -503.282338 Eh
Sum of electronic and thermal Free Energies -503.342027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3649 -1.7844 0.0015 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4627 -73.9908 -67.3467 10.4546 0.0016 0.0098

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