GENERAL INFO

Title: 000296794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2
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: -918.412395498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9214 -1.7602 0.4073 7.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7487 -75.9817 -80.8144 9.7544 -3.7741 -3.1581

JOB |

Energies

Energy Value Units
SCF Done: -918.412392630 Eh
Zero-point correction 0.182387 Eh
Thermal correction to Energy 0.194629 Eh
Thermal correction to Enthalpy 0.195574 Eh
Thermal correction to Gibbs Free Energy 0.142947 Eh
Sum of electronic and zero-point Energies -918.230006 Eh
Sum of electronic and thermal Energies -918.217763 Eh
Sum of electronic and thermal Enthalpies -918.216819 Eh
Sum of electronic and thermal Free Energies -918.269445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1414 -0.4138 0.0103 7.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9778 -70.2044 -82.2995 8.3284 0.0355 0.0077

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