GENERAL INFO

Title: 000075405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1
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: -774.576871201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5338 2.2786 0.0941 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7274 -69.6820 -64.8840 -4.1000 -0.0837 1.2026

JOB |

Energies

Energy Value Units
SCF Done: -774.576805401 Eh
Zero-point correction 0.231510 Eh
Thermal correction to Energy 0.243738 Eh
Thermal correction to Enthalpy 0.244682 Eh
Thermal correction to Gibbs Free Energy 0.193580 Eh
Sum of electronic and zero-point Energies -774.345295 Eh
Sum of electronic and thermal Energies -774.333067 Eh
Sum of electronic and thermal Enthalpies -774.332123 Eh
Sum of electronic and thermal Free Energies -774.383226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7421 2.1868 -0.3927 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3308 -68.3201 -64.7050 3.8763 -0.5667 -0.5291

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