GENERAL INFO

Title: 000244735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O
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: -1261.09764756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2222 1.8004 -0.3027 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8371 -128.6824 -120.1853 1.0951 -3.2304 1.1946

JOB |

Energies

Energy Value Units
SCF Done: -1261.09767392 Eh
Zero-point correction 0.249009 Eh
Thermal correction to Energy 0.265913 Eh
Thermal correction to Enthalpy 0.266857 Eh
Thermal correction to Gibbs Free Energy 0.201304 Eh
Sum of electronic and zero-point Energies -1260.848664 Eh
Sum of electronic and thermal Energies -1260.831761 Eh
Sum of electronic and thermal Enthalpies -1260.830817 Eh
Sum of electronic and thermal Free Energies -1260.896370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1360 -1.8817 0.4091 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9389 -126.9036 -121.2032 3.5610 1.9501 4.4423

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