GENERAL INFO

Title: 000270911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClN2
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: -1107.45024324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0704 1.7935 2.5586 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2394 -108.0727 -106.6919 -3.6848 0.3221 -1.0149

JOB |

Energies

Energy Value Units
SCF Done: -1107.45023607 Eh
Zero-point correction 0.188195 Eh
Thermal correction to Energy 0.202474 Eh
Thermal correction to Enthalpy 0.203418 Eh
Thermal correction to Gibbs Free Energy 0.144929 Eh
Sum of electronic and zero-point Energies -1107.262041 Eh
Sum of electronic and thermal Energies -1107.247762 Eh
Sum of electronic and thermal Enthalpies -1107.246818 Eh
Sum of electronic and thermal Free Energies -1107.305307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2052 -1.9836 -2.1708 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2308 -107.4973 -108.5155 2.7906 -3.1547 -1.4329

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