GENERAL INFO

Title: 000015476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -864.318924767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4606 -2.4021 0.2657 2.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8837 -67.0428 -76.3210 -6.9831 -1.1366 -1.3441

JOB |

Energies

Energy Value Units
SCF Done: -864.318859150 Eh
Zero-point correction 0.189987 Eh
Thermal correction to Energy 0.201049 Eh
Thermal correction to Enthalpy 0.201993 Eh
Thermal correction to Gibbs Free Energy 0.151707 Eh
Sum of electronic and zero-point Energies -864.128873 Eh
Sum of electronic and thermal Energies -864.117810 Eh
Sum of electronic and thermal Enthalpies -864.116866 Eh
Sum of electronic and thermal Free Energies -864.167152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7477 2.3272 0.2793 2.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5481 -65.3930 -76.3126 -3.8305 1.4026 1.2440

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