GENERAL INFO

Title: 000032224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1378.85716748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1170 -1.7220 -0.7460 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6866 -139.3616 -146.3721 7.0477 -0.6895 10.8141

JOB |

Energies

Energy Value Units
SCF Done: -1378.85719824 Eh
Zero-point correction 0.335629 Eh
Thermal correction to Energy 0.355215 Eh
Thermal correction to Enthalpy 0.356159 Eh
Thermal correction to Gibbs Free Energy 0.287453 Eh
Sum of electronic and zero-point Energies -1378.521569 Eh
Sum of electronic and thermal Energies -1378.501983 Eh
Sum of electronic and thermal Enthalpies -1378.501039 Eh
Sum of electronic and thermal Free Energies -1378.569745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0965 -1.7582 -0.6901 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4703 -137.6991 -146.9388 7.2552 -1.5275 10.6117

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