GENERAL INFO

Title: 000134531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 4
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: -1103.94296075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3248 1.4596 0.0167 1.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6517 -94.2813 -97.2727 -1.3566 0.4146 -4.3293

JOB |

Energies

Energy Value Units
SCF Done: -1103.94296194 Eh
Zero-point correction 0.205474 Eh
Thermal correction to Energy 0.220246 Eh
Thermal correction to Enthalpy 0.221190 Eh
Thermal correction to Gibbs Free Energy 0.163098 Eh
Sum of electronic and zero-point Energies -1103.737488 Eh
Sum of electronic and thermal Energies -1103.722716 Eh
Sum of electronic and thermal Enthalpies -1103.721772 Eh
Sum of electronic and thermal Free Energies -1103.779863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3103 -1.4005 -0.4567 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7073 -92.0358 -99.5050 1.8246 0.2237 -2.6645

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