GENERAL INFO

Title: 000023518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.303646877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 -1.4345 -0.5750 1.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8592 -120.6447 -113.4277 8.5015 4.2916 -2.7284

JOB |

Energies

Energy Value Units
SCF Done: -778.303429394 Eh
Zero-point correction 0.448869 Eh
Thermal correction to Energy 0.470899 Eh
Thermal correction to Enthalpy 0.471843 Eh
Thermal correction to Gibbs Free Energy 0.393629 Eh
Sum of electronic and zero-point Energies -777.854561 Eh
Sum of electronic and thermal Energies -777.832531 Eh
Sum of electronic and thermal Enthalpies -777.831587 Eh
Sum of electronic and thermal Free Energies -777.909801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 -1.5194 0.2838 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8249 -121.4182 -112.6175 -9.3251 2.6117 1.0511

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