GENERAL INFO

Title: 000142000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72935
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: -654.390926642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 0.0907 0.0000 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2082 -38.8147 -46.7489 -0.3275 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.390929866 Eh
Zero-point correction 0.102648 Eh
Thermal correction to Energy 0.109705 Eh
Thermal correction to Enthalpy 0.110649 Eh
Thermal correction to Gibbs Free Energy 0.071445 Eh
Sum of electronic and zero-point Energies -654.288282 Eh
Sum of electronic and thermal Energies -654.281225 Eh
Sum of electronic and thermal Enthalpies -654.280281 Eh
Sum of electronic and thermal Free Energies -654.319485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6977 -0.1082 0.0000 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6516 -38.8131 -46.7489 0.2821 0.0000 0.0000

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