GENERAL INFO

Title: 000015267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.202592487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 0.0689 -0.0125 0.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5554 -107.5692 -105.0176 1.2330 -0.0955 0.0683

JOB |

Energies

Energy Value Units
SCF Done: -629.202538424 Eh
Zero-point correction 0.464122 Eh
Thermal correction to Energy 0.486590 Eh
Thermal correction to Enthalpy 0.487535 Eh
Thermal correction to Gibbs Free Energy 0.408692 Eh
Sum of electronic and zero-point Energies -628.738417 Eh
Sum of electronic and thermal Energies -628.715948 Eh
Sum of electronic and thermal Enthalpies -628.715004 Eh
Sum of electronic and thermal Free Energies -628.793846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0917 0.0688 -0.0152 0.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5649 -107.5478 -105.0266 1.2264 -0.1442 0.1661

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