GENERAL INFO

Title: 000271261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO3
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: -1356.18178598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4477 -2.3859 -4.5315 5.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8051 -130.7790 -137.3905 -0.8932 -18.7869 -5.2950

JOB |

Energies

Energy Value Units
SCF Done: -1356.18175632 Eh
Zero-point correction 0.241523 Eh
Thermal correction to Energy 0.260011 Eh
Thermal correction to Enthalpy 0.260955 Eh
Thermal correction to Gibbs Free Energy 0.190092 Eh
Sum of electronic and zero-point Energies -1355.940233 Eh
Sum of electronic and thermal Energies -1355.921746 Eh
Sum of electronic and thermal Enthalpies -1355.920801 Eh
Sum of electronic and thermal Free Energies -1355.991664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 -4.2820 2.4261 5.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5258 -132.5228 -131.3942 -21.5897 1.7685 6.2690

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