GENERAL INFO

Title: 000298990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12ClN
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: -1244.86262655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0242 0.0652 3.8306 4.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5276 -125.5734 -129.7107 -1.8511 0.3845 -8.0602

JOB |

Energies

Energy Value Units
SCF Done: -1244.86262946 Eh
Zero-point correction 0.246231 Eh
Thermal correction to Energy 0.263278 Eh
Thermal correction to Enthalpy 0.264222 Eh
Thermal correction to Gibbs Free Energy 0.199462 Eh
Sum of electronic and zero-point Energies -1244.616398 Eh
Sum of electronic and thermal Energies -1244.599352 Eh
Sum of electronic and thermal Enthalpies -1244.598408 Eh
Sum of electronic and thermal Free Energies -1244.663167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8201 3.2078 -2.2749 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7722 -120.8803 -134.6529 -0.1216 2.7114 4.8307

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