GENERAL INFO

Title: 000162397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -850.685097513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6400 -0.4584 2.5312 2.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5343 -73.1615 -79.2217 -0.4878 -6.3824 0.0829

JOB |

Energies

Energy Value Units
SCF Done: -850.685098270 Eh
Zero-point correction 0.244251 Eh
Thermal correction to Energy 0.256854 Eh
Thermal correction to Enthalpy 0.257798 Eh
Thermal correction to Gibbs Free Energy 0.206059 Eh
Sum of electronic and zero-point Energies -850.440847 Eh
Sum of electronic and thermal Energies -850.428245 Eh
Sum of electronic and thermal Enthalpies -850.427301 Eh
Sum of electronic and thermal Free Energies -850.479040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8227 0.3731 -2.4921 2.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9909 -73.1879 -77.6543 0.8009 5.7505 -0.0795

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