GENERAL INFO

Title: 000290152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25Cl
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: -1083.80603526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -2.4543 -0.4732 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0543 -116.1508 -109.1339 -22.9386 -2.1955 3.6784

JOB |

Energies

Energy Value Units
SCF Done: -1083.80604004 Eh
Zero-point correction 0.368790 Eh
Thermal correction to Energy 0.388313 Eh
Thermal correction to Enthalpy 0.389258 Eh
Thermal correction to Gibbs Free Energy 0.314767 Eh
Sum of electronic and zero-point Energies -1083.437250 Eh
Sum of electronic and thermal Energies -1083.417727 Eh
Sum of electronic and thermal Enthalpies -1083.416783 Eh
Sum of electronic and thermal Free Energies -1083.491273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 -2.4815 0.2654 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4378 -113.4138 -109.7927 20.6036 0.1149 -4.2775

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