GENERAL INFO

Title: 000252145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O
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: -993.596877703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6534 1.8051 0.5225 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3629 -81.2972 -86.9703 -7.4939 2.9976 3.9455

JOB |

Energies

Energy Value Units
SCF Done: -993.596889512 Eh
Zero-point correction 0.188976 Eh
Thermal correction to Energy 0.201593 Eh
Thermal correction to Enthalpy 0.202537 Eh
Thermal correction to Gibbs Free Energy 0.147398 Eh
Sum of electronic and zero-point Energies -993.407913 Eh
Sum of electronic and thermal Energies -993.395297 Eh
Sum of electronic and thermal Enthalpies -993.394353 Eh
Sum of electronic and thermal Free Energies -993.449491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7973 -1.7060 0.6424 1.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6377 -80.8434 -86.4364 -8.9649 -2.4636 -3.9481

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