GENERAL INFO

Title: 000178289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 3
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: -1585.59093927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3979 -1.7980 -5.0741 9.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1351 -156.9414 -157.5921 7.6769 18.2588 0.1882

JOB |

Energies

Energy Value Units
SCF Done: -1585.59098943 Eh
Zero-point correction 0.377865 Eh
Thermal correction to Energy 0.404241 Eh
Thermal correction to Enthalpy 0.405185 Eh
Thermal correction to Gibbs Free Energy 0.317802 Eh
Sum of electronic and zero-point Energies -1585.213125 Eh
Sum of electronic and thermal Energies -1585.186749 Eh
Sum of electronic and thermal Enthalpies -1585.185805 Eh
Sum of electronic and thermal Free Energies -1585.273187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9446 -1.7245 4.1965 9.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4295 -156.0915 -153.6630 -8.0892 14.7276 -1.8857

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