GENERAL INFO

Title: 000016731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1282.89573948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 2.5155 0.1755 2.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6785 -137.6431 -131.1228 12.3776 -3.6252 -3.3678

JOB |

Energies

Energy Value Units
SCF Done: -1282.89570975 Eh
Zero-point correction 0.335485 Eh
Thermal correction to Energy 0.355283 Eh
Thermal correction to Enthalpy 0.356227 Eh
Thermal correction to Gibbs Free Energy 0.285454 Eh
Sum of electronic and zero-point Energies -1282.560224 Eh
Sum of electronic and thermal Energies -1282.540427 Eh
Sum of electronic and thermal Enthalpies -1282.539482 Eh
Sum of electronic and thermal Free Energies -1282.610256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 1.1054 -0.0854 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2096 -120.4632 -131.2123 -7.8296 -0.9794 4.6066

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