GENERAL INFO

Title: 000284964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN2O
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: -955.501479991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7885 -1.3978 1.8964 2.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0047 -63.9107 -82.8997 -5.6832 -8.2214 0.9427

JOB |

Energies

Energy Value Units
SCF Done: -955.501497696 Eh
Zero-point correction 0.182281 Eh
Thermal correction to Energy 0.194503 Eh
Thermal correction to Enthalpy 0.195447 Eh
Thermal correction to Gibbs Free Energy 0.143211 Eh
Sum of electronic and zero-point Energies -955.319217 Eh
Sum of electronic and thermal Energies -955.306995 Eh
Sum of electronic and thermal Enthalpies -955.306051 Eh
Sum of electronic and thermal Free Energies -955.358287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8967 1.3880 -1.7953 2.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7846 -63.6714 -83.2463 3.9736 9.3944 1.5563

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