GENERAL INFO

Title: 000121044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92723
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: -1455.19273735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7094 0.5355 -1.8719 2.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9978 -151.4031 -145.1744 8.5482 -6.8265 -0.9162

JOB |

Energies

Energy Value Units
SCF Done: -1455.19270101 Eh
Zero-point correction 0.363754 Eh
Thermal correction to Energy 0.384558 Eh
Thermal correction to Enthalpy 0.385502 Eh
Thermal correction to Gibbs Free Energy 0.311721 Eh
Sum of electronic and zero-point Energies -1454.828947 Eh
Sum of electronic and thermal Energies -1454.808143 Eh
Sum of electronic and thermal Enthalpies -1454.807199 Eh
Sum of electronic and thermal Free Energies -1454.880980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6426 -1.8276 0.8205 2.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3955 -145.7160 -149.7048 -10.5723 -2.3026 -3.0531

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