GENERAL INFO

Title: 000138443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -923.233138726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3076 1.2472 1.6228 3.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7886 -73.6220 -88.1582 -3.1588 -7.9498 -1.4144

JOB |

Energies

Energy Value Units
SCF Done: -923.233097012 Eh
Zero-point correction 0.191387 Eh
Thermal correction to Energy 0.202558 Eh
Thermal correction to Enthalpy 0.203502 Eh
Thermal correction to Gibbs Free Energy 0.153885 Eh
Sum of electronic and zero-point Energies -923.041710 Eh
Sum of electronic and thermal Energies -923.030539 Eh
Sum of electronic and thermal Enthalpies -923.029595 Eh
Sum of electronic and thermal Free Energies -923.079212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6389 -0.6118 1.4762 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7787 -72.5465 -87.1564 -0.5237 7.5341 -0.4795

Report data Creative Commons License
This HTML file Creative Commons License