GENERAL INFO

Title: 000269161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN
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: -939.263688809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0704 3.7152 0.0002 4.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9947 -77.9112 -86.2204 -8.2688 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -939.263658419 Eh
Zero-point correction 0.177838 Eh
Thermal correction to Energy 0.189399 Eh
Thermal correction to Enthalpy 0.190343 Eh
Thermal correction to Gibbs Free Energy 0.140299 Eh
Sum of electronic and zero-point Energies -939.085820 Eh
Sum of electronic and thermal Energies -939.074260 Eh
Sum of electronic and thermal Enthalpies -939.073316 Eh
Sum of electronic and thermal Free Energies -939.123360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 3.0884 -0.0002 4.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8765 -73.4732 -86.2203 5.6807 -0.0005 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License