GENERAL INFO

Title: 000167456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2
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: -1266.86823157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4110 -0.0422 -1.0064 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9220 -128.5989 -129.1671 -11.6004 -4.5549 7.5162

JOB |

Energies

Energy Value Units
SCF Done: -1266.86824240 Eh
Zero-point correction 0.347281 Eh
Thermal correction to Energy 0.366953 Eh
Thermal correction to Enthalpy 0.367897 Eh
Thermal correction to Gibbs Free Energy 0.297635 Eh
Sum of electronic and zero-point Energies -1266.520961 Eh
Sum of electronic and thermal Energies -1266.501290 Eh
Sum of electronic and thermal Enthalpies -1266.500345 Eh
Sum of electronic and thermal Free Energies -1266.570607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 -0.8463 0.9753 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2409 -121.6552 -129.3662 7.9274 -2.1217 -8.5321

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