GENERAL INFO

Title: 000178279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 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: -1381.30065818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4361 0.8236 -1.5858 5.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9328 -143.0776 -135.8885 -0.4803 3.6123 6.4554

JOB |

Energies

Energy Value Units
SCF Done: -1381.30063577 Eh
Zero-point correction 0.376925 Eh
Thermal correction to Energy 0.400550 Eh
Thermal correction to Enthalpy 0.401494 Eh
Thermal correction to Gibbs Free Energy 0.321213 Eh
Sum of electronic and zero-point Energies -1380.923711 Eh
Sum of electronic and thermal Energies -1380.900086 Eh
Sum of electronic and thermal Enthalpies -1380.899142 Eh
Sum of electronic and thermal Free Energies -1380.979423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5595 -0.4963 1.2636 5.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3442 -144.4473 -134.1023 -1.5383 3.6383 -4.3934

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