GENERAL INFO

Title: 000032385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1037.40121495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3289 -1.5139 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2832 -96.9931 -106.0918 0.0004 0.0000 -7.9938

JOB |

Energies

Energy Value Units
SCF Done: -1037.40120983 Eh
Zero-point correction 0.210129 Eh
Thermal correction to Energy 0.222398 Eh
Thermal correction to Enthalpy 0.223342 Eh
Thermal correction to Gibbs Free Energy 0.170652 Eh
Sum of electronic and zero-point Energies -1037.191080 Eh
Sum of electronic and thermal Energies -1037.178812 Eh
Sum of electronic and thermal Enthalpies -1037.177867 Eh
Sum of electronic and thermal Free Energies -1037.230558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4059 1.3879 2.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2844 -96.2138 -105.1042 0.0001 -0.0004 7.8555

Report data Creative Commons License
This HTML file Creative Commons License