GENERAL INFO

Title: 000050685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1281.72753551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0600 -3.4746 4.1647 5.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9357 -148.1970 -116.9118 4.4970 -0.5193 3.3890

JOB |

Energies

Energy Value Units
SCF Done: -1281.72748458 Eh
Zero-point correction 0.314240 Eh
Thermal correction to Energy 0.333022 Eh
Thermal correction to Enthalpy 0.333966 Eh
Thermal correction to Gibbs Free Energy 0.262861 Eh
Sum of electronic and zero-point Energies -1281.413245 Eh
Sum of electronic and thermal Energies -1281.394463 Eh
Sum of electronic and thermal Enthalpies -1281.393519 Eh
Sum of electronic and thermal Free Energies -1281.464623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3912 -3.5037 4.1225 5.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4343 -145.2507 -116.5740 5.8423 -0.6048 1.0891

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