GENERAL INFO

Title: 000181787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -998.154533470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7600 -1.4260 0.0000 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2084 -81.2495 -100.2031 -6.0033 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -998.154619415 Eh
Zero-point correction 0.181881 Eh
Thermal correction to Energy 0.192776 Eh
Thermal correction to Enthalpy 0.193720 Eh
Thermal correction to Gibbs Free Energy 0.144809 Eh
Sum of electronic and zero-point Energies -997.972739 Eh
Sum of electronic and thermal Energies -997.961844 Eh
Sum of electronic and thermal Enthalpies -997.960900 Eh
Sum of electronic and thermal Free Energies -998.009810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9141 1.2117 0.0000 2.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2020 -79.6644 -100.2060 4.6436 -0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License