GENERAL INFO

Title: 000046223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 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: -1402.19251323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1345 -2.0260 -1.0431 2.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6390 -101.0328 -91.8414 -7.0110 3.2971 1.3099

JOB |

Energies

Energy Value Units
SCF Done: -1402.19249196 Eh
Zero-point correction 0.235332 Eh
Thermal correction to Energy 0.250529 Eh
Thermal correction to Enthalpy 0.251473 Eh
Thermal correction to Gibbs Free Energy 0.189720 Eh
Sum of electronic and zero-point Energies -1401.957160 Eh
Sum of electronic and thermal Energies -1401.941963 Eh
Sum of electronic and thermal Enthalpies -1401.941019 Eh
Sum of electronic and thermal Free Energies -1402.002772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 1.8387 1.3510 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2759 -100.0562 -91.4041 6.1914 -2.0328 0.0235

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