GENERAL INFO

Title: 000281567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191847
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: -1297.12414756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2814 -0.0293 0.0001 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8871 -119.3542 -126.2587 -14.3467 -0.0053 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1297.12409627 Eh
Zero-point correction 0.228137 Eh
Thermal correction to Energy 0.244108 Eh
Thermal correction to Enthalpy 0.245053 Eh
Thermal correction to Gibbs Free Energy 0.184100 Eh
Sum of electronic and zero-point Energies -1296.895959 Eh
Sum of electronic and thermal Energies -1296.879988 Eh
Sum of electronic and thermal Enthalpies -1296.879044 Eh
Sum of electronic and thermal Free Energies -1296.939996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2735 0.2627 0.0001 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0470 -120.8286 -126.2587 -13.4348 0.0011 0.0003

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