GENERAL INFO

Title: 000083593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 1
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: -993.574978514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4770 4.5095 -0.4030 6.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8479 -78.3722 -85.7893 5.7216 -2.5384 -2.6308

JOB |

Energies

Energy Value Units
SCF Done: -993.574974286 Eh
Zero-point correction 0.187221 Eh
Thermal correction to Energy 0.200347 Eh
Thermal correction to Enthalpy 0.201291 Eh
Thermal correction to Gibbs Free Energy 0.146441 Eh
Sum of electronic and zero-point Energies -993.387754 Eh
Sum of electronic and thermal Energies -993.374628 Eh
Sum of electronic and thermal Enthalpies -993.373683 Eh
Sum of electronic and thermal Free Energies -993.428534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5996 4.4005 0.1541 6.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7195 -78.1324 -86.0891 -7.4117 -1.8553 1.7519

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