GENERAL INFO

Title: 000186708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 O 2
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: -1238.18021977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3502 -1.2021 0.1181 6.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1739 -122.0960 -112.3475 11.6446 -1.8085 -0.5902

JOB |

Energies

Energy Value Units
SCF Done: -1238.18018806 Eh
Zero-point correction 0.228090 Eh
Thermal correction to Energy 0.243293 Eh
Thermal correction to Enthalpy 0.244237 Eh
Thermal correction to Gibbs Free Energy 0.183940 Eh
Sum of electronic and zero-point Energies -1237.952098 Eh
Sum of electronic and thermal Energies -1237.936895 Eh
Sum of electronic and thermal Enthalpies -1237.935951 Eh
Sum of electronic and thermal Free Energies -1237.996249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4332 0.6215 -0.1125 6.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9672 -119.4612 -112.4155 -13.5469 1.2259 -0.9779

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