GENERAL INFO

Title: 000030598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1187.36460941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5662 1.4110 1.9676 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1215 -112.9187 -111.4911 6.1910 8.7751 3.0371

JOB |

Energies

Energy Value Units
SCF Done: -1187.36461553 Eh
Zero-point correction 0.279050 Eh
Thermal correction to Energy 0.297937 Eh
Thermal correction to Enthalpy 0.298881 Eh
Thermal correction to Gibbs Free Energy 0.228320 Eh
Sum of electronic and zero-point Energies -1187.085566 Eh
Sum of electronic and thermal Energies -1187.066678 Eh
Sum of electronic and thermal Enthalpies -1187.065734 Eh
Sum of electronic and thermal Free Energies -1187.136296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4462 1.6867 -1.8374 2.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2101 -111.6912 -112.4515 -6.5088 8.4165 -3.3827

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