GENERAL INFO

Title: 000242274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O
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: -1030.42477958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1429 -2.2307 0.0039 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5865 -87.1485 -89.7139 -1.4087 0.0039 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1030.42476117 Eh
Zero-point correction 0.170765 Eh
Thermal correction to Energy 0.182962 Eh
Thermal correction to Enthalpy 0.183906 Eh
Thermal correction to Gibbs Free Energy 0.131491 Eh
Sum of electronic and zero-point Energies -1030.253996 Eh
Sum of electronic and thermal Energies -1030.241800 Eh
Sum of electronic and thermal Enthalpies -1030.240855 Eh
Sum of electronic and thermal Free Energies -1030.293271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0676 -2.3333 0.0000 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0287 -87.6031 -89.7132 -1.7910 -0.0001 -0.0002

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