GENERAL INFO

Title: 000295190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185648
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: -993.594815938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0263 -5.2262 -0.1363 6.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2864 -76.5563 -87.5922 6.2233 0.1394 0.2369

JOB |

Energies

Energy Value Units
SCF Done: -993.594756762 Eh
Zero-point correction 0.186900 Eh
Thermal correction to Energy 0.200403 Eh
Thermal correction to Enthalpy 0.201347 Eh
Thermal correction to Gibbs Free Energy 0.145961 Eh
Sum of electronic and zero-point Energies -993.407857 Eh
Sum of electronic and thermal Energies -993.394354 Eh
Sum of electronic and thermal Enthalpies -993.393410 Eh
Sum of electronic and thermal Free Energies -993.448795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3185 4.9896 0.0006 6.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1428 -77.0611 -87.5963 -7.9460 -0.0026 0.0037

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