GENERAL INFO

Title: 000282690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O
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: -1259.98601343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5303 -0.0677 0.8687 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8088 -113.0477 -120.8375 -9.3982 7.2205 12.6614

JOB |

Energies

Energy Value Units
SCF Done: -1259.98601251 Eh
Zero-point correction 0.229075 Eh
Thermal correction to Energy 0.245245 Eh
Thermal correction to Enthalpy 0.246189 Eh
Thermal correction to Gibbs Free Energy 0.184373 Eh
Sum of electronic and zero-point Energies -1259.756937 Eh
Sum of electronic and thermal Energies -1259.740768 Eh
Sum of electronic and thermal Enthalpies -1259.739824 Eh
Sum of electronic and thermal Free Energies -1259.801640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5593 0.0398 0.7821 2.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2743 -105.8782 -129.1216 -5.2949 10.4698 5.7373

Report data Creative Commons License
This HTML file Creative Commons License