GENERAL INFO

Title: 000155945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95741
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: -1490.66634623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2056 -3.3561 -0.0040 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2856 -141.4661 -147.1586 5.8166 -0.6711 1.4671

JOB |

Energies

Energy Value Units
SCF Done: -1490.66634144 Eh
Zero-point correction 0.308554 Eh
Thermal correction to Energy 0.328722 Eh
Thermal correction to Enthalpy 0.329666 Eh
Thermal correction to Gibbs Free Energy 0.259352 Eh
Sum of electronic and zero-point Energies -1490.357787 Eh
Sum of electronic and thermal Energies -1490.337620 Eh
Sum of electronic and thermal Enthalpies -1490.336676 Eh
Sum of electronic and thermal Free Energies -1490.406990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 -3.2918 0.1662 3.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9240 -144.9483 -147.0140 -7.0660 0.0472 -1.5136

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