GENERAL INFO

Title: 000045821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1344.16308170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4936 -1.4192 0.4659 2.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7138 -141.5473 -136.9926 9.0480 -8.8028 0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1344.16310995 Eh
Zero-point correction 0.382862 Eh
Thermal correction to Energy 0.402993 Eh
Thermal correction to Enthalpy 0.403937 Eh
Thermal correction to Gibbs Free Energy 0.332573 Eh
Sum of electronic and zero-point Energies -1343.780248 Eh
Sum of electronic and thermal Energies -1343.760117 Eh
Sum of electronic and thermal Enthalpies -1343.759173 Eh
Sum of electronic and thermal Free Energies -1343.830537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 0.8994 -0.0741 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3574 -137.0649 -136.4821 -7.0118 5.7937 -2.3585

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