GENERAL INFO

Title: 000052061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34135
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: -993.491306087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0498 1.1126 0.0707 6.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4972 -84.6699 -87.7843 -13.5518 -1.5265 0.6033

JOB |

Energies

Energy Value Units
SCF Done: -993.491269935 Eh
Zero-point correction 0.184275 Eh
Thermal correction to Energy 0.197854 Eh
Thermal correction to Enthalpy 0.198798 Eh
Thermal correction to Gibbs Free Energy 0.143736 Eh
Sum of electronic and zero-point Energies -993.306995 Eh
Sum of electronic and thermal Energies -993.293416 Eh
Sum of electronic and thermal Enthalpies -993.292472 Eh
Sum of electronic and thermal Free Energies -993.347534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9788 1.4524 0.0139 6.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2658 -86.7593 -87.8794 -14.1499 -0.0679 -0.0353

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