GENERAL INFO

Title: 000201176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1429.55012575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0596 -3.8901 -4.9809 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8934 -129.6869 -137.5507 6.8869 18.4391 -8.4779

JOB |

Energies

Energy Value Units
SCF Done: -1429.55016969 Eh
Zero-point correction 0.278332 Eh
Thermal correction to Energy 0.297173 Eh
Thermal correction to Enthalpy 0.298117 Eh
Thermal correction to Gibbs Free Energy 0.229214 Eh
Sum of electronic and zero-point Energies -1429.271838 Eh
Sum of electronic and thermal Energies -1429.252997 Eh
Sum of electronic and thermal Enthalpies -1429.252053 Eh
Sum of electronic and thermal Free Energies -1429.320956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2022 2.1542 -5.8900 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7998 -125.5224 -141.5418 -1.0170 -17.8368 3.9074

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