GENERAL INFO

Title: 000201180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1225.26151368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1999 1.5879 1.9364 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7287 -113.6972 -119.6544 -2.6172 -7.2377 -2.8275

JOB |

Energies

Energy Value Units
SCF Done: -1225.26159020 Eh
Zero-point correction 0.277415 Eh
Thermal correction to Energy 0.293484 Eh
Thermal correction to Enthalpy 0.294428 Eh
Thermal correction to Gibbs Free Energy 0.232536 Eh
Sum of electronic and zero-point Energies -1224.984175 Eh
Sum of electronic and thermal Energies -1224.968107 Eh
Sum of electronic and thermal Enthalpies -1224.967162 Eh
Sum of electronic and thermal Free Energies -1225.029054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 1.8181 1.7337 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2449 -113.7723 -118.7483 -0.3334 -6.5577 -2.5022

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