GENERAL INFO

Title: 000058191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1632.91792279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9136 -2.1642 0.1233 3.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3633 -146.9304 -120.5857 -8.2224 0.4899 -1.1387

JOB |

Energies

Energy Value Units
SCF Done: -1632.91790325 Eh
Zero-point correction 0.315848 Eh
Thermal correction to Energy 0.335104 Eh
Thermal correction to Enthalpy 0.336048 Eh
Thermal correction to Gibbs Free Energy 0.264137 Eh
Sum of electronic and zero-point Energies -1632.602056 Eh
Sum of electronic and thermal Energies -1632.582799 Eh
Sum of electronic and thermal Enthalpies -1632.581855 Eh
Sum of electronic and thermal Free Energies -1632.653767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3936 1.2892 -0.1186 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9687 -140.6055 -120.6241 8.9502 -0.7886 1.8122

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