GENERAL INFO

Title: 000245912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.93250252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8728 -2.2818 -1.1817 3.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5587 -115.2592 -116.6506 -5.6805 -0.9625 -9.5710

JOB |

Energies

Energy Value Units
SCF Done: -1204.93242785 Eh
Zero-point correction 0.226890 Eh
Thermal correction to Energy 0.242521 Eh
Thermal correction to Enthalpy 0.243465 Eh
Thermal correction to Gibbs Free Energy 0.180390 Eh
Sum of electronic and zero-point Energies -1204.705538 Eh
Sum of electronic and thermal Energies -1204.689907 Eh
Sum of electronic and thermal Enthalpies -1204.688963 Eh
Sum of electronic and thermal Free Energies -1204.752038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9846 2.3007 -0.8108 3.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2804 -126.4624 -107.1241 3.7927 -3.6736 2.1543

Report data Creative Commons License
This HTML file Creative Commons License