GENERAL INFO

Title: 000155944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 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: -1490.64893875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 -2.7307 4.0305 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8111 -149.6462 -166.4513 -5.2318 7.7357 11.8879

JOB |

Energies

Energy Value Units
SCF Done: -1490.64876283 Eh
Zero-point correction 0.308183 Eh
Thermal correction to Energy 0.328218 Eh
Thermal correction to Enthalpy 0.329162 Eh
Thermal correction to Gibbs Free Energy 0.258502 Eh
Sum of electronic and zero-point Energies -1490.340580 Eh
Sum of electronic and thermal Energies -1490.320545 Eh
Sum of electronic and thermal Enthalpies -1490.319601 Eh
Sum of electronic and thermal Free Energies -1490.390261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8015 3.7289 2.7909 4.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5410 -156.3439 -155.9031 -9.9773 -7.9952 -12.6996

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