GENERAL INFO

Title: 000032912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19292
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: -778.316223123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 0.7475 1.2843 1.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0811 -110.8851 -120.6289 -0.7019 -1.6456 -2.1157

JOB |

Energies

Energy Value Units
SCF Done: -778.316225380 Eh
Zero-point correction 0.450265 Eh
Thermal correction to Energy 0.473398 Eh
Thermal correction to Enthalpy 0.474342 Eh
Thermal correction to Gibbs Free Energy 0.394119 Eh
Sum of electronic and zero-point Energies -777.865960 Eh
Sum of electronic and thermal Energies -777.842827 Eh
Sum of electronic and thermal Enthalpies -777.841883 Eh
Sum of electronic and thermal Free Energies -777.922107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 -0.7350 -1.2914 1.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0812 -110.8493 -120.6832 0.7044 1.6728 -2.0292

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