GENERAL INFO

Title: 000142555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.819611674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0236 -0.0120 0.0612 0.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2887 -103.8194 -103.1135 0.3264 0.1848 -0.4857

JOB |

Energies

Energy Value Units
SCF Done: -626.819597477 Eh
Zero-point correction 0.426340 Eh
Thermal correction to Energy 0.443528 Eh
Thermal correction to Enthalpy 0.444472 Eh
Thermal correction to Gibbs Free Energy 0.380691 Eh
Sum of electronic and zero-point Energies -626.393257 Eh
Sum of electronic and thermal Energies -626.376070 Eh
Sum of electronic and thermal Enthalpies -626.375126 Eh
Sum of electronic and thermal Free Energies -626.438906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 0.0125 -0.0609 0.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3003 -103.8064 -103.1139 -0.3239 -0.1814 -0.4833

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