GENERAL INFO

Title: 000138830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32
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: -628.006596731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 0.0279 0.0946 0.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0897 -105.5475 -103.0288 -0.2261 -0.0478 -0.8778

JOB |

Energies

Energy Value Units
SCF Done: -628.006589762 Eh
Zero-point correction 0.444571 Eh
Thermal correction to Energy 0.465172 Eh
Thermal correction to Enthalpy 0.466116 Eh
Thermal correction to Gibbs Free Energy 0.390914 Eh
Sum of electronic and zero-point Energies -627.562019 Eh
Sum of electronic and thermal Energies -627.541418 Eh
Sum of electronic and thermal Enthalpies -627.540474 Eh
Sum of electronic and thermal Free Energies -627.615676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 0.0265 -0.0950 0.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0862 -105.5212 -103.0543 0.2176 -0.0447 0.9135

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