GENERAL INFO

Title: 000239412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN
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: -1053.44888480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1490 -2.9810 0.0040 5.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4672 -88.5587 -107.5107 0.9342 0.0325 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1053.44884676 Eh
Zero-point correction 0.198176 Eh
Thermal correction to Energy 0.210729 Eh
Thermal correction to Enthalpy 0.211673 Eh
Thermal correction to Gibbs Free Energy 0.159472 Eh
Sum of electronic and zero-point Energies -1053.250670 Eh
Sum of electronic and thermal Energies -1053.238118 Eh
Sum of electronic and thermal Enthalpies -1053.237174 Eh
Sum of electronic and thermal Free Energies -1053.289374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6972 2.0083 0.0056 5.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4497 -86.9134 -107.5086 2.1875 -0.0374 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License