GENERAL INFO

Title: 000055176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -955.489084756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6955 -5.4817 1.8504 7.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1165 -83.7729 -80.6345 9.5502 -5.7670 4.0187

JOB |

Energies

Energy Value Units
SCF Done: -955.489119468 Eh
Zero-point correction 0.180184 Eh
Thermal correction to Energy 0.193011 Eh
Thermal correction to Enthalpy 0.193955 Eh
Thermal correction to Gibbs Free Energy 0.138690 Eh
Sum of electronic and zero-point Energies -955.308935 Eh
Sum of electronic and thermal Energies -955.296109 Eh
Sum of electronic and thermal Enthalpies -955.295164 Eh
Sum of electronic and thermal Free Energies -955.350430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3929 -5.9283 1.0379 7.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9140 -89.5085 -78.0634 -10.8198 -0.5714 -0.2056

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