GENERAL INFO

Title: 000106801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.954996900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6244 -1.4058 -1.1938 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4250 -85.6024 -88.8694 1.3586 4.1544 -1.4679

JOB |

Energies

Energy Value Units
SCF Done: -582.955045262 Eh
Zero-point correction 0.318062 Eh
Thermal correction to Energy 0.333998 Eh
Thermal correction to Enthalpy 0.334943 Eh
Thermal correction to Gibbs Free Energy 0.276197 Eh
Sum of electronic and zero-point Energies -582.636983 Eh
Sum of electronic and thermal Energies -582.621047 Eh
Sum of electronic and thermal Enthalpies -582.620103 Eh
Sum of electronic and thermal Free Energies -582.678848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 -1.4696 -1.1105 1.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3161 -85.9376 -88.5956 1.5037 3.9591 -1.6086

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