GENERAL INFO

Title: 000292727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180934
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: -627.987838396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1053 -0.1459 -0.2104 0.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4007 -104.6368 -102.9390 2.6414 0.2048 -0.8564

JOB |

Energies

Energy Value Units
SCF Done: -627.987836697 Eh
Zero-point correction 0.441042 Eh
Thermal correction to Energy 0.462930 Eh
Thermal correction to Enthalpy 0.463874 Eh
Thermal correction to Gibbs Free Energy 0.386987 Eh
Sum of electronic and zero-point Energies -627.546795 Eh
Sum of electronic and thermal Energies -627.524906 Eh
Sum of electronic and thermal Enthalpies -627.523962 Eh
Sum of electronic and thermal Free Energies -627.600849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0965 0.1380 0.2197 0.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5736 -104.3758 -103.0292 -2.5458 -0.3172 -0.8973

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