GENERAL INFO

Title: 000110865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 4 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: -1674.33950771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 0.4368 1.1240 1.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4549 -171.3969 -163.3513 4.5646 5.9711 -8.8738

JOB |

Energies

Energy Value Units
SCF Done: -1674.33951308 Eh
Zero-point correction 0.321825 Eh
Thermal correction to Energy 0.348518 Eh
Thermal correction to Enthalpy 0.349462 Eh
Thermal correction to Gibbs Free Energy 0.260041 Eh
Sum of electronic and zero-point Energies -1674.017688 Eh
Sum of electronic and thermal Energies -1673.990995 Eh
Sum of electronic and thermal Enthalpies -1673.990051 Eh
Sum of electronic and thermal Free Energies -1674.079472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3483 -0.5118 1.1107 1.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5781 -170.8454 -162.8946 7.2165 -6.9222 8.0253

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