GENERAL INFO

Title: 000039456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.80218498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2502 -0.0838 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6855 -68.1960 -101.8368 -0.0021 0.0008 0.4456

JOB |

Energies

Energy Value Units
SCF Done: -1053.80218771 Eh
Zero-point correction 0.210735 Eh
Thermal correction to Energy 0.223347 Eh
Thermal correction to Enthalpy 0.224291 Eh
Thermal correction to Gibbs Free Energy 0.171490 Eh
Sum of electronic and zero-point Energies -1053.591452 Eh
Sum of electronic and thermal Energies -1053.578841 Eh
Sum of electronic and thermal Enthalpies -1053.577897 Eh
Sum of electronic and thermal Free Energies -1053.630698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.2007 -0.0729 4.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6850 -66.7230 -101.8361 -0.0003 0.0008 -0.3659

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