GENERAL INFO

Title: 000231945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O
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: -1259.98938643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8334 -0.2992 2.7297 5.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2980 -115.6472 -128.7657 0.3921 8.2654 3.7304

JOB |

Energies

Energy Value Units
SCF Done: -1259.98940063 Eh
Zero-point correction 0.229170 Eh
Thermal correction to Energy 0.245386 Eh
Thermal correction to Enthalpy 0.246330 Eh
Thermal correction to Gibbs Free Energy 0.183775 Eh
Sum of electronic and zero-point Energies -1259.760231 Eh
Sum of electronic and thermal Energies -1259.744015 Eh
Sum of electronic and thermal Enthalpies -1259.743071 Eh
Sum of electronic and thermal Free Energies -1259.805626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8828 -1.2596 2.3392 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5081 -118.5658 -126.3842 -2.8856 8.5070 6.4850

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