GENERAL INFO

Title: 000042054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1416.92828275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7576 -0.0378 2.1327 4.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5706 -142.5282 -156.0469 5.4821 2.4632 -5.1242

JOB |

Energies

Energy Value Units
SCF Done: -1416.92826824 Eh
Zero-point correction 0.342159 Eh
Thermal correction to Energy 0.362394 Eh
Thermal correction to Enthalpy 0.363339 Eh
Thermal correction to Gibbs Free Energy 0.293297 Eh
Sum of electronic and zero-point Energies -1416.586110 Eh
Sum of electronic and thermal Energies -1416.565874 Eh
Sum of electronic and thermal Enthalpies -1416.564930 Eh
Sum of electronic and thermal Free Energies -1416.634971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7511 -0.1005 -2.1417 4.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0205 -143.3121 -155.5367 -6.3937 -2.3471 -6.4410

Report data Creative Commons License
This HTML file Creative Commons License