GENERAL INFO

Title: 000138019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -731.705251608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3722 0.4256 0.6468 2.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3579 -52.1700 -53.5246 0.1719 0.6546 -0.8519

JOB |

Energies

Energy Value Units
SCF Done: -731.705262451 Eh
Zero-point correction 0.140937 Eh
Thermal correction to Energy 0.147458 Eh
Thermal correction to Enthalpy 0.148402 Eh
Thermal correction to Gibbs Free Energy 0.109924 Eh
Sum of electronic and zero-point Energies -731.564325 Eh
Sum of electronic and thermal Energies -731.557804 Eh
Sum of electronic and thermal Enthalpies -731.556860 Eh
Sum of electronic and thermal Free Energies -731.595338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 0.3188 -0.5904 2.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4075 -52.1740 -53.5728 -0.6527 1.1304 0.8665

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