GENERAL INFO

Title: 000252905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O2
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: -1297.01112005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0527 2.8354 -0.7954 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3915 -125.6657 -123.3331 -17.6741 -2.5206 0.7249

JOB |

Energies

Energy Value Units
SCF Done: -1297.01112226 Eh
Zero-point correction 0.224427 Eh
Thermal correction to Energy 0.241563 Eh
Thermal correction to Enthalpy 0.242507 Eh
Thermal correction to Gibbs Free Energy 0.177057 Eh
Sum of electronic and zero-point Energies -1296.786695 Eh
Sum of electronic and thermal Energies -1296.769559 Eh
Sum of electronic and thermal Enthalpies -1296.768615 Eh
Sum of electronic and thermal Free Energies -1296.834065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5296 -2.5785 0.8901 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1123 -120.0872 -123.7813 18.1947 1.0966 0.8157

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