GENERAL INFO

Title: 000087045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.580453634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3056 1.5549 -0.3218 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5180 -108.0849 -97.2664 4.7159 -0.7713 0.3031

JOB |

Energies

Energy Value Units
SCF Done: -698.580296118 Eh
Zero-point correction 0.370052 Eh
Thermal correction to Energy 0.389487 Eh
Thermal correction to Enthalpy 0.390431 Eh
Thermal correction to Gibbs Free Energy 0.317121 Eh
Sum of electronic and zero-point Energies -698.210244 Eh
Sum of electronic and thermal Energies -698.190810 Eh
Sum of electronic and thermal Enthalpies -698.189865 Eh
Sum of electronic and thermal Free Energies -698.263175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3056 -1.5856 0.0839 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4086 -107.9212 -97.4185 -5.0485 0.1005 -1.3897

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