GENERAL INFO

Title: 000188298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 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: -1277.19288598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 -7.9102 0.1405 7.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1889 -123.7441 -119.4655 10.2485 6.9232 0.7351

JOB |

Energies

Energy Value Units
SCF Done: -1277.19287188 Eh
Zero-point correction 0.239492 Eh
Thermal correction to Energy 0.256341 Eh
Thermal correction to Enthalpy 0.257285 Eh
Thermal correction to Gibbs Free Energy 0.194716 Eh
Sum of electronic and zero-point Energies -1276.953380 Eh
Sum of electronic and thermal Energies -1276.936531 Eh
Sum of electronic and thermal Enthalpies -1276.935587 Eh
Sum of electronic and thermal Free Energies -1276.998156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7168 7.3621 -2.5177 7.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9535 -122.2595 -119.7791 -13.9101 -3.3983 1.8077

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