GENERAL INFO

Title: 000010555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7527
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: -616.358097947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5092 0.2559 0.0000 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2171 -35.2524 -39.5009 -0.3104 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -616.358093513 Eh
Zero-point correction 0.097147 Eh
Thermal correction to Energy 0.103666 Eh
Thermal correction to Enthalpy 0.104610 Eh
Thermal correction to Gibbs Free Energy 0.066897 Eh
Sum of electronic and zero-point Energies -616.260947 Eh
Sum of electronic and thermal Energies -616.254428 Eh
Sum of electronic and thermal Enthalpies -616.253484 Eh
Sum of electronic and thermal Free Energies -616.291196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 -0.1693 0.0000 2.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3503 -35.2275 -39.5009 0.0063 0.0000 0.0000

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