GENERAL INFO

Title: 000035163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1048.62587059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6946 -0.0181 0.1104 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7664 -84.1280 -95.8726 -0.0025 -0.3966 0.1275

JOB |

Energies

Energy Value Units
SCF Done: -1048.62587152 Eh
Zero-point correction 0.186370 Eh
Thermal correction to Energy 0.199441 Eh
Thermal correction to Enthalpy 0.200385 Eh
Thermal correction to Gibbs Free Energy 0.144828 Eh
Sum of electronic and zero-point Energies -1048.439502 Eh
Sum of electronic and thermal Energies -1048.426431 Eh
Sum of electronic and thermal Enthalpies -1048.425486 Eh
Sum of electronic and thermal Free Energies -1048.481043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6944 0.0168 0.1132 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4926 -84.1270 -95.8716 -0.0078 0.4389 0.0760

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