GENERAL INFO

Title: 000084986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.06008991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -0.7804 -1.7481 1.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9597 -85.2332 -74.9121 -0.4897 -0.9886 5.7592

JOB |

Energies

Energy Value Units
SCF Done: -1012.06010354 Eh
Zero-point correction 0.215804 Eh
Thermal correction to Energy 0.230056 Eh
Thermal correction to Enthalpy 0.231000 Eh
Thermal correction to Gibbs Free Energy 0.174537 Eh
Sum of electronic and zero-point Energies -1011.844300 Eh
Sum of electronic and thermal Energies -1011.830047 Eh
Sum of electronic and thermal Enthalpies -1011.829103 Eh
Sum of electronic and thermal Free Energies -1011.885566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1951 -3.0493 -1.0244 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9453 -71.0784 -87.3932 1.3103 2.5044 0.3124

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