GENERAL INFO

Title: 000037725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 1
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: -1261.13457484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4128 -0.3378 0.9175 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7151 -126.0980 -119.8142 -9.5547 3.1348 -9.1731

JOB |

Energies

Energy Value Units
SCF Done: -1261.13450580 Eh
Zero-point correction 0.250183 Eh
Thermal correction to Energy 0.267089 Eh
Thermal correction to Enthalpy 0.268033 Eh
Thermal correction to Gibbs Free Energy 0.204825 Eh
Sum of electronic and zero-point Energies -1260.884323 Eh
Sum of electronic and thermal Energies -1260.867417 Eh
Sum of electronic and thermal Enthalpies -1260.866473 Eh
Sum of electronic and thermal Free Energies -1260.929680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 0.5317 0.9320 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4217 -129.1523 -118.6937 -9.1369 -4.2373 8.2000

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