GENERAL INFO

Title: 000034539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -732.936132686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7671 0.1432 0.5634 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8011 -54.7425 -54.5152 -0.9245 -0.8461 -0.0801

JOB |

Energies

Energy Value Units
SCF Done: -732.936101083 Eh
Zero-point correction 0.164490 Eh
Thermal correction to Energy 0.171407 Eh
Thermal correction to Enthalpy 0.172351 Eh
Thermal correction to Gibbs Free Energy 0.132963 Eh
Sum of electronic and zero-point Energies -732.771611 Eh
Sum of electronic and thermal Energies -732.764694 Eh
Sum of electronic and thermal Enthalpies -732.763750 Eh
Sum of electronic and thermal Free Energies -732.803138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 0.0763 -0.4802 2.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9793 -54.7005 -54.4696 0.6441 -0.3922 0.0314

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