GENERAL INFO

Title: 000001225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 1 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: -1399.90651123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 -1.3725 1.3026 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9103 -131.7261 -142.8423 -5.7725 0.8807 5.6113

JOB |

Energies

Energy Value Units
SCF Done: -1399.90647598 Eh
Zero-point correction 0.343602 Eh
Thermal correction to Energy 0.365061 Eh
Thermal correction to Enthalpy 0.366005 Eh
Thermal correction to Gibbs Free Energy 0.291543 Eh
Sum of electronic and zero-point Energies -1399.562874 Eh
Sum of electronic and thermal Energies -1399.541415 Eh
Sum of electronic and thermal Enthalpies -1399.540471 Eh
Sum of electronic and thermal Free Energies -1399.614933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0981 1.4700 -1.3604 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7725 -138.2725 -143.6307 6.4866 1.2551 5.0769

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