GENERAL INFO

Title: 000143068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2
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: -957.653727514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 1.0976 0.9432 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4361 -86.5060 -84.0131 -0.5770 3.3457 -1.3848

JOB |

Energies

Energy Value Units
SCF Done: -957.653775796 Eh
Zero-point correction 0.208258 Eh
Thermal correction to Energy 0.221747 Eh
Thermal correction to Enthalpy 0.222691 Eh
Thermal correction to Gibbs Free Energy 0.167179 Eh
Sum of electronic and zero-point Energies -957.445518 Eh
Sum of electronic and thermal Energies -957.432029 Eh
Sum of electronic and thermal Enthalpies -957.431085 Eh
Sum of electronic and thermal Free Energies -957.486597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3543 -0.4804 1.3758 2.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8356 -84.3682 -86.4942 -0.8659 -1.8239 1.3206

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