GENERAL INFO

Title: 000284170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32
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: -627.984776318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0393 0.0022 -0.0007 0.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4438 -106.2075 -102.3122 0.6645 0.7837 1.1694

JOB |

Energies

Energy Value Units
SCF Done: -627.984740489 Eh
Zero-point correction 0.440514 Eh
Thermal correction to Energy 0.462778 Eh
Thermal correction to Enthalpy 0.463722 Eh
Thermal correction to Gibbs Free Energy 0.383556 Eh
Sum of electronic and zero-point Energies -627.544226 Eh
Sum of electronic and thermal Energies -627.521962 Eh
Sum of electronic and thermal Enthalpies -627.521018 Eh
Sum of electronic and thermal Free Energies -627.601185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0393 -0.0024 -0.0001 0.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4470 -106.5132 -102.0117 -0.3689 -0.9664 -0.3029

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