GENERAL INFO

Title: 000149956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 N 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: -1053.35602380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.6167 2.1620 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6162 -96.6122 -105.9465 0.0016 0.0013 -10.2792

JOB |

Energies

Energy Value Units
SCF Done: -1053.35601672 Eh
Zero-point correction 0.196654 Eh
Thermal correction to Energy 0.208758 Eh
Thermal correction to Enthalpy 0.209702 Eh
Thermal correction to Gibbs Free Energy 0.157832 Eh
Sum of electronic and zero-point Energies -1053.159363 Eh
Sum of electronic and thermal Energies -1053.147259 Eh
Sum of electronic and thermal Enthalpies -1053.146314 Eh
Sum of electronic and thermal Free Energies -1053.198184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.7081 2.0466 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6161 -95.5998 -104.8388 0.0009 -0.0007 9.7866

Report data Creative Commons License
This HTML file Creative Commons License