GENERAL INFO

Title: 000246887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClN
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: -1246.05584476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2307 3.1605 2.4049 3.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3873 -117.1210 -131.0998 -2.1106 -0.8989 -2.5270

JOB |

Energies

Energy Value Units
SCF Done: -1246.05581010 Eh
Zero-point correction 0.268786 Eh
Thermal correction to Energy 0.286076 Eh
Thermal correction to Enthalpy 0.287020 Eh
Thermal correction to Gibbs Free Energy 0.221099 Eh
Sum of electronic and zero-point Energies -1245.787025 Eh
Sum of electronic and thermal Energies -1245.769734 Eh
Sum of electronic and thermal Enthalpies -1245.768790 Eh
Sum of electronic and thermal Free Energies -1245.834711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 3.0534 -2.1759 3.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0345 -113.9271 -130.5685 3.2538 -1.8534 2.2396

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