GENERAL INFO

Title: 000082340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -661.727752423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.3961 0.0002 0.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6284 -93.9422 -98.8722 0.0000 -3.2365 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -661.727746450 Eh
Zero-point correction 0.387287 Eh
Thermal correction to Energy 0.408090 Eh
Thermal correction to Enthalpy 0.409035 Eh
Thermal correction to Gibbs Free Energy 0.335145 Eh
Sum of electronic and zero-point Energies -661.340459 Eh
Sum of electronic and thermal Energies -661.319656 Eh
Sum of electronic and thermal Enthalpies -661.318712 Eh
Sum of electronic and thermal Free Energies -661.392602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.3961 0.0000 0.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6022 -93.9753 -98.8984 0.0003 3.2151 0.0004

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