GENERAL INFO

Title: 000077870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1011.75193548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9828 4.5767 -0.0323 6.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6452 -79.4794 -93.7223 -0.7211 -0.1337 -0.1563

JOB |

Energies

Energy Value Units
SCF Done: -1011.75196163 Eh
Zero-point correction 0.205176 Eh
Thermal correction to Energy 0.218209 Eh
Thermal correction to Enthalpy 0.219153 Eh
Thermal correction to Gibbs Free Energy 0.164578 Eh
Sum of electronic and zero-point Energies -1011.546785 Eh
Sum of electronic and thermal Energies -1011.533753 Eh
Sum of electronic and thermal Enthalpies -1011.532809 Eh
Sum of electronic and thermal Free Energies -1011.587383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2131 4.3125 -0.0107 6.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3745 -79.0070 -93.7245 1.2815 -0.0559 0.0074

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