GENERAL INFO

Title: 000297741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClN2O
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: -917.419087683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5630 1.7264 -0.9949 2.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7720 -80.5633 -72.6526 6.9454 1.4510 -1.0899

JOB |

Energies

Energy Value Units
SCF Done: -917.419101599 Eh
Zero-point correction 0.174835 Eh
Thermal correction to Energy 0.186800 Eh
Thermal correction to Enthalpy 0.187744 Eh
Thermal correction to Gibbs Free Energy 0.134245 Eh
Sum of electronic and zero-point Energies -917.244267 Eh
Sum of electronic and thermal Energies -917.232302 Eh
Sum of electronic and thermal Enthalpies -917.231358 Eh
Sum of electronic and thermal Free Energies -917.284857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3443 -1.9343 0.9301 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2344 -79.2947 -72.8003 -9.1788 -1.4205 -1.1160

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