GENERAL INFO

Title: 000072138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46039
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: -1011.75469720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8951 1.1147 -0.1414 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8386 -87.2803 -93.7243 8.2444 -0.4514 -0.4270

JOB |

Energies

Energy Value Units
SCF Done: -1011.75471194 Eh
Zero-point correction 0.204994 Eh
Thermal correction to Energy 0.217329 Eh
Thermal correction to Enthalpy 0.218273 Eh
Thermal correction to Gibbs Free Energy 0.165285 Eh
Sum of electronic and zero-point Energies -1011.549718 Eh
Sum of electronic and thermal Energies -1011.537383 Eh
Sum of electronic and thermal Enthalpies -1011.536439 Eh
Sum of electronic and thermal Free Energies -1011.589427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8467 1.1993 0.0697 2.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3457 -87.0895 -93.7526 -8.7172 0.1294 -0.0109

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