GENERAL INFO

Title: 000154979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3 O 2
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: -1509.35021775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0598 -2.5322 -4.8827 9.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7889 -134.4665 -161.6745 7.7552 7.1634 -17.4662

JOB |

Energies

Energy Value Units
SCF Done: -1509.35024196 Eh
Zero-point correction 0.355272 Eh
Thermal correction to Energy 0.379096 Eh
Thermal correction to Enthalpy 0.380040 Eh
Thermal correction to Gibbs Free Energy 0.297731 Eh
Sum of electronic and zero-point Energies -1508.994970 Eh
Sum of electronic and thermal Energies -1508.971146 Eh
Sum of electronic and thermal Enthalpies -1508.970202 Eh
Sum of electronic and thermal Free Energies -1509.052511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5555 1.2369 -4.5262 9.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5907 -137.8253 -160.6302 10.6389 -4.3749 18.3817

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