GENERAL INFO

Title: 000231525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12ClNO
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: -1320.06258206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1456 -5.3987 0.0007 6.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2297 -126.0177 -130.7010 -0.8546 -0.0014 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1320.06267064 Eh
Zero-point correction 0.252945 Eh
Thermal correction to Energy 0.269770 Eh
Thermal correction to Enthalpy 0.270715 Eh
Thermal correction to Gibbs Free Energy 0.207193 Eh
Sum of electronic and zero-point Energies -1319.809726 Eh
Sum of electronic and thermal Energies -1319.792900 Eh
Sum of electronic and thermal Enthalpies -1319.791956 Eh
Sum of electronic and thermal Free Energies -1319.855478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 6.1979 0.0007 6.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8019 -128.6642 -130.7036 6.5593 0.0018 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License