GENERAL INFO

Title: 000148282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 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: -1435.36033456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5793 1.8454 3.2742 6.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8047 -146.1678 -142.2980 -2.5329 -10.0242 -8.5813

JOB |

Energies

Energy Value Units
SCF Done: -1435.36032785 Eh
Zero-point correction 0.374260 Eh
Thermal correction to Energy 0.397191 Eh
Thermal correction to Enthalpy 0.398135 Eh
Thermal correction to Gibbs Free Energy 0.320245 Eh
Sum of electronic and zero-point Energies -1434.986068 Eh
Sum of electronic and thermal Energies -1434.963137 Eh
Sum of electronic and thermal Enthalpies -1434.962193 Eh
Sum of electronic and thermal Free Energies -1435.040083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3019 -2.3364 0.2832 6.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4899 -137.8659 -153.5468 -5.5787 0.2050 8.7078

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