GENERAL INFO

Title: 000032156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1459.54734067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0759 1.3717 -1.8070 2.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7464 -158.1208 -150.7155 3.3509 -6.4623 -2.6059

JOB |

Energies

Energy Value Units
SCF Done: -1459.54728867 Eh
Zero-point correction 0.419111 Eh
Thermal correction to Energy 0.443369 Eh
Thermal correction to Enthalpy 0.444313 Eh
Thermal correction to Gibbs Free Energy 0.359519 Eh
Sum of electronic and zero-point Energies -1459.128178 Eh
Sum of electronic and thermal Energies -1459.103920 Eh
Sum of electronic and thermal Enthalpies -1459.102975 Eh
Sum of electronic and thermal Free Energies -1459.187770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 1.4641 -1.7296 2.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8083 -157.1764 -151.1994 1.7228 -6.1136 -3.4885

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