GENERAL INFO

Title: 000039058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 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: -1172.34752028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 -3.4237 0.2440 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9365 -120.5196 -113.5019 8.8814 -6.6409 -0.5493

JOB |

Energies

Energy Value Units
SCF Done: -1172.34757057 Eh
Zero-point correction 0.302608 Eh
Thermal correction to Energy 0.319723 Eh
Thermal correction to Enthalpy 0.320667 Eh
Thermal correction to Gibbs Free Energy 0.256865 Eh
Sum of electronic and zero-point Energies -1172.044962 Eh
Sum of electronic and thermal Energies -1172.027848 Eh
Sum of electronic and thermal Enthalpies -1172.026904 Eh
Sum of electronic and thermal Free Energies -1172.090705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1162 2.8223 0.0440 3.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5588 -113.2395 -113.0389 -6.2939 4.5451 -3.8444

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