GENERAL INFO

Title: 000012312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -615.113625305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6015 -0.2073 1.1662 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8480 -36.6820 -37.6049 1.0044 -3.4543 -0.2499

JOB |

Energies

Energy Value Units
SCF Done: -615.113630509 Eh
Zero-point correction 0.073814 Eh
Thermal correction to Energy 0.079966 Eh
Thermal correction to Enthalpy 0.080910 Eh
Thermal correction to Gibbs Free Energy 0.043672 Eh
Sum of electronic and zero-point Energies -615.039817 Eh
Sum of electronic and thermal Energies -615.033665 Eh
Sum of electronic and thermal Enthalpies -615.032721 Eh
Sum of electronic and thermal Free Energies -615.069959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7750 0.6432 -0.2381 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2241 -36.2049 -36.2957 -1.8943 1.7056 -0.6521

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