GENERAL INFO

Title: 000091915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.085257063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2438 1.4181 0.3210 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4796 -124.9770 -110.9857 4.8361 -0.8361 3.0835

JOB |

Energies

Energy Value Units
SCF Done: -777.085337963 Eh
Zero-point correction 0.431605 Eh
Thermal correction to Energy 0.451576 Eh
Thermal correction to Enthalpy 0.452520 Eh
Thermal correction to Gibbs Free Energy 0.386199 Eh
Sum of electronic and zero-point Energies -776.653733 Eh
Sum of electronic and thermal Energies -776.633762 Eh
Sum of electronic and thermal Enthalpies -776.632818 Eh
Sum of electronic and thermal Free Energies -776.699139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3617 1.1589 -0.4824 2.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1839 -124.8177 -110.3251 -5.2119 -0.4948 -0.6878

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