GENERAL INFO

Title: 000191025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 3
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: -972.501420146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5171 0.2579 -2.9913 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7299 -74.6680 -84.2077 -10.0775 8.3683 -0.4402

JOB |

Energies

Energy Value Units
SCF Done: -972.501421783 Eh
Zero-point correction 0.178588 Eh
Thermal correction to Energy 0.190399 Eh
Thermal correction to Enthalpy 0.191343 Eh
Thermal correction to Gibbs Free Energy 0.139389 Eh
Sum of electronic and zero-point Energies -972.322834 Eh
Sum of electronic and thermal Energies -972.311023 Eh
Sum of electronic and thermal Enthalpies -972.310078 Eh
Sum of electronic and thermal Free Energies -972.362033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5103 -0.0546 -3.0054 3.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1622 -74.3448 -84.2651 -8.8506 -10.1155 1.1615

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