GENERAL INFO

Title: 000224385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.08416737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4165 -0.1007 0.6584 0.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5446 -125.9256 -129.7821 -0.1203 -6.6196 -8.5434

JOB |

Energies

Energy Value Units
SCF Done: -1319.08415544 Eh
Zero-point correction 0.242850 Eh
Thermal correction to Energy 0.260590 Eh
Thermal correction to Enthalpy 0.261534 Eh
Thermal correction to Gibbs Free Energy 0.196104 Eh
Sum of electronic and zero-point Energies -1318.841306 Eh
Sum of electronic and thermal Energies -1318.823566 Eh
Sum of electronic and thermal Enthalpies -1318.822622 Eh
Sum of electronic and thermal Free Energies -1318.888051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4279 0.2796 -0.5971 0.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6662 -121.4843 -133.7360 -1.6213 6.8125 -6.3773

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