GENERAL INFO

Title: 000040555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -616.354150667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3133 -1.5049 -0.7181 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2709 -37.3889 -39.2947 1.8917 -0.9050 -0.1274

JOB |

Energies

Energy Value Units
SCF Done: -616.354201296 Eh
Zero-point correction 0.097668 Eh
Thermal correction to Energy 0.103899 Eh
Thermal correction to Enthalpy 0.104843 Eh
Thermal correction to Gibbs Free Energy 0.067579 Eh
Sum of electronic and zero-point Energies -616.256533 Eh
Sum of electronic and thermal Energies -616.250302 Eh
Sum of electronic and thermal Enthalpies -616.249358 Eh
Sum of electronic and thermal Free Energies -616.286622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6131 1.3700 0.1618 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1337 -36.3418 -39.2525 -0.9792 1.3167 -0.5394

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