GENERAL INFO

Title: 000045637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 3
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: -1204.38128422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3829 -1.5954 0.3094 6.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0051 -111.8636 -124.5411 -10.7963 -0.3136 -0.9133

JOB |

Energies

Energy Value Units
SCF Done: -1204.38126149 Eh
Zero-point correction 0.275814 Eh
Thermal correction to Energy 0.294403 Eh
Thermal correction to Enthalpy 0.295348 Eh
Thermal correction to Gibbs Free Energy 0.227402 Eh
Sum of electronic and zero-point Energies -1204.105448 Eh
Sum of electronic and thermal Energies -1204.086858 Eh
Sum of electronic and thermal Enthalpies -1204.085914 Eh
Sum of electronic and thermal Free Energies -1204.153859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4204 -1.4746 0.0132 6.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5298 -110.8897 -124.6317 -10.4038 -0.0711 -0.0442

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