GENERAL INFO

Title: 000072244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 N 2 O 1
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: -1297.97442997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4284 1.0141 -2.4660 3.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6312 -132.4907 -130.7972 0.0520 -0.1998 -13.0372

JOB |

Energies

Energy Value Units
SCF Done: -1297.97446479 Eh
Zero-point correction 0.232516 Eh
Thermal correction to Energy 0.249748 Eh
Thermal correction to Enthalpy 0.250692 Eh
Thermal correction to Gibbs Free Energy 0.186077 Eh
Sum of electronic and zero-point Energies -1297.741948 Eh
Sum of electronic and thermal Energies -1297.724717 Eh
Sum of electronic and thermal Enthalpies -1297.723773 Eh
Sum of electronic and thermal Free Energies -1297.788388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4214 0.3534 2.6472 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5575 -138.4364 -124.9626 0.4656 -1.5390 11.1615

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