GENERAL INFO

Title: 000130690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 2 N 1 O 4
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: -2008.45232047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0233 -3.2396 0.8000 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8986 -154.0187 -182.5362 -31.9876 -5.7461 1.1302

JOB |

Energies

Energy Value Units
SCF Done: -2008.45233294 Eh
Zero-point correction 0.321021 Eh
Thermal correction to Energy 0.345068 Eh
Thermal correction to Enthalpy 0.346012 Eh
Thermal correction to Gibbs Free Energy 0.262884 Eh
Sum of electronic and zero-point Energies -2008.131312 Eh
Sum of electronic and thermal Energies -2008.107265 Eh
Sum of electronic and thermal Enthalpies -2008.106321 Eh
Sum of electronic and thermal Free Energies -2008.189449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7238 3.0996 -1.6292 3.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9158 -149.1867 -180.8491 27.6249 -1.2271 -7.0624

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