GENERAL INFO

Title: 000264587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN
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: -1015.35161993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -1.7355 -0.9723 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5732 -94.7931 -94.2600 0.1942 0.6253 6.1414

JOB |

Energies

Energy Value Units
SCF Done: -1015.35161376 Eh
Zero-point correction 0.189754 Eh
Thermal correction to Energy 0.202365 Eh
Thermal correction to Enthalpy 0.203309 Eh
Thermal correction to Gibbs Free Energy 0.147879 Eh
Sum of electronic and zero-point Energies -1015.161860 Eh
Sum of electronic and thermal Energies -1015.149249 Eh
Sum of electronic and thermal Enthalpies -1015.148305 Eh
Sum of electronic and thermal Free Energies -1015.203735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1503 -1.9766 0.2501 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6064 -87.5483 -100.3283 0.8493 0.0869 2.0102

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