GENERAL INFO

Title: 000019404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1355.62544841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8529 1.5545 0.0440 4.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7127 -142.1853 -131.8549 -0.0422 -4.0206 0.5640

JOB |

Energies

Energy Value Units
SCF Done: -1355.62542980 Eh
Zero-point correction 0.294494 Eh
Thermal correction to Energy 0.314094 Eh
Thermal correction to Enthalpy 0.315038 Eh
Thermal correction to Gibbs Free Energy 0.245845 Eh
Sum of electronic and zero-point Energies -1355.330936 Eh
Sum of electronic and thermal Energies -1355.311335 Eh
Sum of electronic and thermal Enthalpies -1355.310391 Eh
Sum of electronic and thermal Free Energies -1355.379585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0971 -0.6320 0.2716 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7611 -134.9167 -132.3612 -12.1057 -3.4809 0.2973

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