GENERAL INFO

Title: 000020526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -616.350380593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 -0.3153 -0.4695 2.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1238 -39.6591 -35.5917 0.2351 -0.9119 0.2110

JOB |

Energies

Energy Value Units
SCF Done: -616.350381169 Eh
Zero-point correction 0.097563 Eh
Thermal correction to Energy 0.103980 Eh
Thermal correction to Enthalpy 0.104925 Eh
Thermal correction to Gibbs Free Energy 0.067131 Eh
Sum of electronic and zero-point Energies -616.252818 Eh
Sum of electronic and thermal Energies -616.246401 Eh
Sum of electronic and thermal Enthalpies -616.245457 Eh
Sum of electronic and thermal Free Energies -616.283250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4545 0.5569 -0.0398 2.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9018 -37.2455 -37.9152 -0.0705 0.7323 -2.0215

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