GENERAL INFO

Title: 000183309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1455.25233954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6197 -7.0229 -0.6631 7.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1960 -133.1710 -147.1120 11.6266 -12.1061 -2.1251

JOB |

Energies

Energy Value Units
SCF Done: -1455.25236586 Eh
Zero-point correction 0.363072 Eh
Thermal correction to Energy 0.384186 Eh
Thermal correction to Enthalpy 0.385130 Eh
Thermal correction to Gibbs Free Energy 0.311357 Eh
Sum of electronic and zero-point Energies -1454.889294 Eh
Sum of electronic and thermal Energies -1454.868180 Eh
Sum of electronic and thermal Enthalpies -1454.867236 Eh
Sum of electronic and thermal Free Energies -1454.941009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3284 6.8110 2.0521 7.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0124 -133.5542 -147.2687 -12.4215 9.7574 -0.2093

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