GENERAL INFO

Title: 000253594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClNO
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: -1360.47129122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9048 -1.4416 -1.8411 6.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1700 -123.8549 -136.9750 -9.1420 6.3562 -4.4625

JOB |

Energies

Energy Value Units
SCF Done: -1360.47118774 Eh
Zero-point correction 0.301438 Eh
Thermal correction to Energy 0.321377 Eh
Thermal correction to Enthalpy 0.322321 Eh
Thermal correction to Gibbs Free Energy 0.248756 Eh
Sum of electronic and zero-point Energies -1360.169749 Eh
Sum of electronic and thermal Energies -1360.149811 Eh
Sum of electronic and thermal Enthalpies -1360.148867 Eh
Sum of electronic and thermal Free Energies -1360.222432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0700 -0.4214 -1.8184 6.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0899 -121.3490 -137.4594 -3.9440 6.1308 -4.7398

Report data Creative Commons License
This HTML file Creative Commons License