GENERAL INFO

Title: 000036078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 1
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: -902.741806581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0187 -0.4992 0.0498 8.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9992 -59.1306 -72.8486 -1.0729 -0.0454 0.2116

JOB |

Energies

Energy Value Units
SCF Done: -902.741802980 Eh
Zero-point correction 0.209469 Eh
Thermal correction to Energy 0.220522 Eh
Thermal correction to Enthalpy 0.221466 Eh
Thermal correction to Gibbs Free Energy 0.172995 Eh
Sum of electronic and zero-point Energies -902.532334 Eh
Sum of electronic and thermal Energies -902.521281 Eh
Sum of electronic and thermal Enthalpies -902.520337 Eh
Sum of electronic and thermal Free Energies -902.568808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3356 -0.3524 0.0671 9.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2308 -59.1632 -72.8511 -1.0037 0.0603 -0.1570

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