GENERAL INFO

Title: 000279047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28
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: -625.596647235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0011 0.0916 0.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2870 -103.2604 -100.3927 -0.0177 -0.0074 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -625.596636365 Eh
Zero-point correction 0.405757 Eh
Thermal correction to Energy 0.421753 Eh
Thermal correction to Enthalpy 0.422697 Eh
Thermal correction to Gibbs Free Energy 0.362022 Eh
Sum of electronic and zero-point Energies -625.190879 Eh
Sum of electronic and thermal Energies -625.174883 Eh
Sum of electronic and thermal Enthalpies -625.173939 Eh
Sum of electronic and thermal Free Energies -625.234614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0014 -0.0916 0.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2811 -103.2661 -100.3930 -0.0216 0.0030 0.0091

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