GENERAL INFO

Title: 000170301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1010.54734273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1608 3.3031 1.2367 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2078 -75.6227 -91.6788 -2.3983 -1.2662 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1010.54734787 Eh
Zero-point correction 0.182238 Eh
Thermal correction to Energy 0.194487 Eh
Thermal correction to Enthalpy 0.195431 Eh
Thermal correction to Gibbs Free Energy 0.143199 Eh
Sum of electronic and zero-point Energies -1010.365109 Eh
Sum of electronic and thermal Energies -1010.352861 Eh
Sum of electronic and thermal Enthalpies -1010.351917 Eh
Sum of electronic and thermal Free Energies -1010.404148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2435 3.2518 -1.2251 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3407 -75.7057 -91.6824 4.0477 -1.7413 -0.1467

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