GENERAL INFO

Title: 000101693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82511
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: -850.649047139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8913 -1.6931 -1.5746 2.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6380 -75.3258 -76.8039 -5.0154 -7.5317 -3.8508

JOB |

Energies

Energy Value Units
SCF Done: -850.649074511 Eh
Zero-point correction 0.240864 Eh
Thermal correction to Energy 0.255169 Eh
Thermal correction to Enthalpy 0.256113 Eh
Thermal correction to Gibbs Free Energy 0.198699 Eh
Sum of electronic and zero-point Energies -850.408210 Eh
Sum of electronic and thermal Energies -850.393905 Eh
Sum of electronic and thermal Enthalpies -850.392961 Eh
Sum of electronic and thermal Free Energies -850.450376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1167 1.7268 1.2085 2.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9898 -74.7911 -75.0195 5.0126 6.3129 -2.6992

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