GENERAL INFO

Title: 000183714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113155
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: -955.497959451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5065 3.2874 0.1557 4.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2310 -77.6137 -78.3862 2.8674 2.4637 0.4055

JOB |

Energies

Energy Value Units
SCF Done: -955.497943374 Eh
Zero-point correction 0.181715 Eh
Thermal correction to Energy 0.193491 Eh
Thermal correction to Enthalpy 0.194436 Eh
Thermal correction to Gibbs Free Energy 0.143912 Eh
Sum of electronic and zero-point Energies -955.316228 Eh
Sum of electronic and thermal Energies -955.304452 Eh
Sum of electronic and thermal Enthalpies -955.303508 Eh
Sum of electronic and thermal Free Energies -955.354032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5514 3.2541 -0.1222 4.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2564 -77.3121 -78.2648 1.3091 1.7900 0.6502

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