GENERAL INFO

Title: 000007035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -961.269031001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0908 2.6687 -0.0688 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3210 -96.8224 -80.0143 1.3416 3.0550 -0.2648

JOB |

Energies

Energy Value Units
SCF Done: -961.269011826 Eh
Zero-point correction 0.196792 Eh
Thermal correction to Energy 0.208578 Eh
Thermal correction to Enthalpy 0.209522 Eh
Thermal correction to Gibbs Free Energy 0.156492 Eh
Sum of electronic and zero-point Energies -961.072220 Eh
Sum of electronic and thermal Energies -961.060434 Eh
Sum of electronic and thermal Enthalpies -961.059490 Eh
Sum of electronic and thermal Free Energies -961.112520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 -2.5059 0.9245 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0743 -94.1076 -81.6831 -1.8351 -2.4888 4.5095

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