GENERAL INFO

Title: 000010554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -617.577779309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 0.0083 -1.7286 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0412 -39.2241 -38.1028 0.1058 -1.9477 0.1441

JOB |

Energies

Energy Value Units
SCF Done: -617.577767424 Eh
Zero-point correction 0.121034 Eh
Thermal correction to Energy 0.127716 Eh
Thermal correction to Enthalpy 0.128660 Eh
Thermal correction to Gibbs Free Energy 0.090601 Eh
Sum of electronic and zero-point Energies -617.456734 Eh
Sum of electronic and thermal Energies -617.450052 Eh
Sum of electronic and thermal Enthalpies -617.449107 Eh
Sum of electronic and thermal Free Energies -617.487166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0031 -0.0013 1.4982 2.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1513 -39.2251 -37.4287 0.0002 -0.6356 -0.0015

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