GENERAL INFO

Title: 000097406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1555.63192816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8676 -1.4955 -0.0956 3.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4267 -108.4864 -145.3868 3.4663 -0.1510 1.1777

JOB |

Energies

Energy Value Units
SCF Done: -1555.63200935 Eh
Zero-point correction 0.281418 Eh
Thermal correction to Energy 0.299757 Eh
Thermal correction to Enthalpy 0.300701 Eh
Thermal correction to Gibbs Free Energy 0.230412 Eh
Sum of electronic and zero-point Energies -1555.350592 Eh
Sum of electronic and thermal Energies -1555.332252 Eh
Sum of electronic and thermal Enthalpies -1555.331308 Eh
Sum of electronic and thermal Free Energies -1555.401598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0338 -0.1067 1.1190 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6609 -145.3469 -107.9016 -0.3307 -0.8676 -1.6866

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