GENERAL INFO

Title: 000052813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1379.84814308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -2.3193 1.1850 2.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5487 -159.0246 -132.4860 -0.5127 1.6664 -11.5796

JOB |

Energies

Energy Value Units
SCF Done: -1379.84812088 Eh
Zero-point correction 0.343432 Eh
Thermal correction to Energy 0.363656 Eh
Thermal correction to Enthalpy 0.364600 Eh
Thermal correction to Gibbs Free Energy 0.291556 Eh
Sum of electronic and zero-point Energies -1379.504689 Eh
Sum of electronic and thermal Energies -1379.484465 Eh
Sum of electronic and thermal Enthalpies -1379.483521 Eh
Sum of electronic and thermal Free Energies -1379.556565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -2.3135 -1.1630 2.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6587 -157.4711 -132.7359 -0.5575 2.7210 11.8135

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