GENERAL INFO

Title: 000006563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3546
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: -617.581688961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3835 -2.5202 -0.6034 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8254 -41.9903 -38.6335 1.6749 0.6062 -0.2699

JOB |

Energies

Energy Value Units
SCF Done: -617.581701220 Eh
Zero-point correction 0.120832 Eh
Thermal correction to Energy 0.127622 Eh
Thermal correction to Enthalpy 0.128566 Eh
Thermal correction to Gibbs Free Energy 0.090293 Eh
Sum of electronic and zero-point Energies -617.460870 Eh
Sum of electronic and thermal Energies -617.454079 Eh
Sum of electronic and thermal Enthalpies -617.453135 Eh
Sum of electronic and thermal Free Energies -617.491408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9885 2.3968 0.3744 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4694 -39.8962 -38.5543 -1.5962 -0.3148 0.3699

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