GENERAL INFO

Title: 000049953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 2 N 3 O 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: -1895.93902327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2768 -1.1095 -3.1507 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2848 -162.8435 -164.4743 -3.3090 -10.7672 -3.6892

JOB |

Energies

Energy Value Units
SCF Done: -1895.93903388 Eh
Zero-point correction 0.383414 Eh
Thermal correction to Energy 0.409799 Eh
Thermal correction to Enthalpy 0.410743 Eh
Thermal correction to Gibbs Free Energy 0.321774 Eh
Sum of electronic and zero-point Energies -1895.555620 Eh
Sum of electronic and thermal Energies -1895.529235 Eh
Sum of electronic and thermal Enthalpies -1895.528291 Eh
Sum of electronic and thermal Free Energies -1895.617260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2451 1.1374 -3.1833 5.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1437 -163.0152 -165.4105 -3.5248 9.6375 3.9524

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