GENERAL INFO

Title: 000060478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 2 O 2
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: -1374.39441032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2500 -2.0188 -0.1772 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5921 -140.9444 -137.5533 -8.4700 1.3780 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -1374.39436761 Eh
Zero-point correction 0.259599 Eh
Thermal correction to Energy 0.278859 Eh
Thermal correction to Enthalpy 0.279803 Eh
Thermal correction to Gibbs Free Energy 0.207328 Eh
Sum of electronic and zero-point Energies -1374.134769 Eh
Sum of electronic and thermal Energies -1374.115508 Eh
Sum of electronic and thermal Enthalpies -1374.114564 Eh
Sum of electronic and thermal Free Energies -1374.187039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3521 1.6225 -0.4369 6.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6566 -139.5359 -137.6920 -8.9084 2.1226 0.4167

Report data Creative Commons License
This HTML file Creative Commons License