GENERAL INFO

Title: 000154978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 3 O 2
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: -1430.84779495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4958 -7.3236 -2.1395 8.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5540 -138.3729 -142.0185 3.0849 7.8870 14.5642

JOB |

Energies

Energy Value Units
SCF Done: -1430.84780586 Eh
Zero-point correction 0.299354 Eh
Thermal correction to Energy 0.320491 Eh
Thermal correction to Enthalpy 0.321436 Eh
Thermal correction to Gibbs Free Energy 0.246848 Eh
Sum of electronic and zero-point Energies -1430.548452 Eh
Sum of electronic and thermal Energies -1430.527314 Eh
Sum of electronic and thermal Enthalpies -1430.526370 Eh
Sum of electronic and thermal Free Energies -1430.600958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9485 4.0454 2.4055 8.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0423 -133.3262 -140.5434 -6.1000 1.9778 16.7799

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