GENERAL INFO

Title: 000045525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1290.11015344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9085 0.8287 0.5340 4.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8674 -124.2026 -138.8503 7.9719 3.7407 -1.0136

JOB |

Energies

Energy Value Units
SCF Done: -1290.11014264 Eh
Zero-point correction 0.385441 Eh
Thermal correction to Energy 0.407148 Eh
Thermal correction to Enthalpy 0.408093 Eh
Thermal correction to Gibbs Free Energy 0.331532 Eh
Sum of electronic and zero-point Energies -1289.724701 Eh
Sum of electronic and thermal Energies -1289.702994 Eh
Sum of electronic and thermal Enthalpies -1289.702050 Eh
Sum of electronic and thermal Free Energies -1289.778611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9195 0.7885 0.5140 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4750 -124.0133 -138.8197 7.2973 3.5155 -0.8910

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