GENERAL INFO

Title: 000015090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -999.308125157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3166 0.2951 -1.7114 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5803 -100.7609 -86.8633 1.6529 -0.7735 0.6608

JOB |

Energies

Energy Value Units
SCF Done: -999.308108131 Eh
Zero-point correction 0.202006 Eh
Thermal correction to Energy 0.214518 Eh
Thermal correction to Enthalpy 0.215462 Eh
Thermal correction to Gibbs Free Energy 0.161129 Eh
Sum of electronic and zero-point Energies -999.106102 Eh
Sum of electronic and thermal Energies -999.093591 Eh
Sum of electronic and thermal Enthalpies -999.092646 Eh
Sum of electronic and thermal Free Energies -999.146979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3002 -1.7321 0.1617 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5795 -86.2056 -100.6126 0.9943 -1.2648 1.5831

Report data Creative Commons License
This HTML file Creative Commons License