GENERAL INFO

Title: 000073028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 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: -1163.01204994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 -2.8531 1.3377 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3759 -105.6409 -109.0322 6.3896 1.5286 -0.9855

JOB |

Energies

Energy Value Units
SCF Done: -1163.01203686 Eh
Zero-point correction 0.220646 Eh
Thermal correction to Energy 0.236708 Eh
Thermal correction to Enthalpy 0.237652 Eh
Thermal correction to Gibbs Free Energy 0.175251 Eh
Sum of electronic and zero-point Energies -1162.791391 Eh
Sum of electronic and thermal Energies -1162.775329 Eh
Sum of electronic and thermal Enthalpies -1162.774384 Eh
Sum of electronic and thermal Free Energies -1162.836786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4809 3.0689 -1.1114 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2762 -105.3276 -109.3154 -4.9111 -0.6614 -1.1401

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