GENERAL INFO

Title: 000144391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -979.665809355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5415 4.2690 -1.0812 5.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1124 -107.2149 -82.3265 -7.0897 2.6446 1.1709

JOB |

Energies

Energy Value Units
SCF Done: -979.665773586 Eh
Zero-point correction 0.226037 Eh
Thermal correction to Energy 0.240450 Eh
Thermal correction to Enthalpy 0.241394 Eh
Thermal correction to Gibbs Free Energy 0.184061 Eh
Sum of electronic and zero-point Energies -979.439736 Eh
Sum of electronic and thermal Energies -979.425324 Eh
Sum of electronic and thermal Enthalpies -979.424380 Eh
Sum of electronic and thermal Free Energies -979.481712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8466 -4.1332 -0.8163 5.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4389 -109.0227 -82.1718 -7.2577 -2.2793 0.6481

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