GENERAL INFO

Title: 000275546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2
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: -955.287814552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4718 -3.6152 0.0216 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3298 -75.0235 -87.3945 7.8377 0.1007 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -955.287809212 Eh
Zero-point correction 0.166957 Eh
Thermal correction to Energy 0.178399 Eh
Thermal correction to Enthalpy 0.179343 Eh
Thermal correction to Gibbs Free Energy 0.128091 Eh
Sum of electronic and zero-point Energies -955.120852 Eh
Sum of electronic and thermal Energies -955.109411 Eh
Sum of electronic and thermal Enthalpies -955.108466 Eh
Sum of electronic and thermal Free Energies -955.159718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5054 -3.5827 -0.0031 5.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3375 -75.6184 -87.3952 9.1193 -0.0003 0.0054

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