GENERAL INFO

Title: 000163673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4 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: -1294.36939685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 -1.3015 -3.1960 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6978 -129.7219 -124.9151 2.7622 -16.1085 -0.2768

JOB |

Energies

Energy Value Units
SCF Done: -1294.36939018 Eh
Zero-point correction 0.246156 Eh
Thermal correction to Energy 0.265336 Eh
Thermal correction to Enthalpy 0.266280 Eh
Thermal correction to Gibbs Free Energy 0.196347 Eh
Sum of electronic and zero-point Energies -1294.123234 Eh
Sum of electronic and thermal Energies -1294.104054 Eh
Sum of electronic and thermal Enthalpies -1294.103110 Eh
Sum of electronic and thermal Free Energies -1294.173044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2019 -1.5882 3.0297 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9080 -126.3218 -129.3398 -14.5594 8.7655 -1.6384

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