GENERAL INFO

Title: 000292750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2N
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: -1512.79071910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8252 0.0004 1.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6553 -100.8019 -118.9436 0.0001 0.0000 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1512.79071910 Eh
Zero-point correction 0.187998 Eh
Thermal correction to Energy 0.201731 Eh
Thermal correction to Enthalpy 0.202675 Eh
Thermal correction to Gibbs Free Energy 0.145635 Eh
Sum of electronic and zero-point Energies -1512.602721 Eh
Sum of electronic and thermal Energies -1512.588988 Eh
Sum of electronic and thermal Enthalpies -1512.588044 Eh
Sum of electronic and thermal Free Energies -1512.645084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8252 0.0000 1.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6552 -99.6337 -118.9436 0.0000 0.0000 -0.0028

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