GENERAL INFO

Title: 000208359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 1 N 3
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: -1512.41419481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9002 -1.4402 1.1002 2.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9536 -155.7257 -172.6577 -6.0166 -9.8617 -7.5384

JOB |

Energies

Energy Value Units
SCF Done: -1512.41412801 Eh
Zero-point correction 0.390792 Eh
Thermal correction to Energy 0.414836 Eh
Thermal correction to Enthalpy 0.415780 Eh
Thermal correction to Gibbs Free Energy 0.335580 Eh
Sum of electronic and zero-point Energies -1512.023336 Eh
Sum of electronic and thermal Energies -1511.999292 Eh
Sum of electronic and thermal Enthalpies -1511.998348 Eh
Sum of electronic and thermal Free Energies -1512.078548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0156 -1.2366 1.1436 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1852 -159.4230 -167.1525 -8.2677 -10.3744 -8.9917

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