GENERAL INFO

Title: 000137504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -813.836297018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -2.3133 0.9166 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3232 -74.7288 -71.1221 -9.2419 3.3020 0.1518

JOB |

Energies

Energy Value Units
SCF Done: -813.836260236 Eh
Zero-point correction 0.260190 Eh
Thermal correction to Energy 0.273969 Eh
Thermal correction to Enthalpy 0.274913 Eh
Thermal correction to Gibbs Free Energy 0.217745 Eh
Sum of electronic and zero-point Energies -813.576071 Eh
Sum of electronic and thermal Energies -813.562291 Eh
Sum of electronic and thermal Enthalpies -813.561347 Eh
Sum of electronic and thermal Free Energies -813.618515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6678 -2.3791 0.6277 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7737 -73.2395 -71.0426 -8.6301 1.8776 -0.6526

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