GENERAL INFO

Title: 000179083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1279.52647670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9259 3.2788 -0.9387 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8697 -123.9897 -128.8405 12.4628 -7.5055 0.4297

JOB |

Energies

Energy Value Units
SCF Done: -1279.52646935 Eh
Zero-point correction 0.280261 Eh
Thermal correction to Energy 0.299024 Eh
Thermal correction to Enthalpy 0.299968 Eh
Thermal correction to Gibbs Free Energy 0.231297 Eh
Sum of electronic and zero-point Energies -1279.246209 Eh
Sum of electronic and thermal Energies -1279.227446 Eh
Sum of electronic and thermal Enthalpies -1279.226502 Eh
Sum of electronic and thermal Free Energies -1279.295172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -3.3101 0.8419 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6150 -123.8036 -126.8881 13.6122 -0.3140 -3.4323

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