GENERAL INFO

Title: 000112625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -654.356397916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4139 -1.6743 -1.7193 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4597 -43.0148 -42.3432 4.4916 3.5421 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -654.356405105 Eh
Zero-point correction 0.102153 Eh
Thermal correction to Energy 0.109472 Eh
Thermal correction to Enthalpy 0.110416 Eh
Thermal correction to Gibbs Free Energy 0.070435 Eh
Sum of electronic and zero-point Energies -654.254252 Eh
Sum of electronic and thermal Energies -654.246933 Eh
Sum of electronic and thermal Enthalpies -654.245989 Eh
Sum of electronic and thermal Free Energies -654.285970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 1.5773 1.5468 2.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5340 -40.5381 -41.5482 -3.0386 -2.0546 1.4196

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