GENERAL INFO

Title: 000271409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.16019637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7662 1.5335 -2.6833 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4355 -110.5212 -112.6124 0.6887 6.5535 -0.2680

JOB |

Energies

Energy Value Units
SCF Done: -1244.16018970 Eh
Zero-point correction 0.253577 Eh
Thermal correction to Energy 0.271683 Eh
Thermal correction to Enthalpy 0.272627 Eh
Thermal correction to Gibbs Free Energy 0.203981 Eh
Sum of electronic and zero-point Energies -1243.906613 Eh
Sum of electronic and thermal Energies -1243.888507 Eh
Sum of electronic and thermal Enthalpies -1243.887562 Eh
Sum of electronic and thermal Free Energies -1243.956209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9250 -1.6615 2.4265 4.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1105 -110.0131 -113.5644 -0.3414 -9.3461 -0.6397

Report data Creative Commons License
This HTML file Creative Commons License