GENERAL INFO

Title: 000091673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 N 3 O 2
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: -1775.99444660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6767 -1.9912 2.1386 3.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3065 -136.3958 -130.2661 5.6200 -5.0119 -3.7959

JOB |

Energies

Energy Value Units
SCF Done: -1775.99447322 Eh
Zero-point correction 0.271217 Eh
Thermal correction to Energy 0.291043 Eh
Thermal correction to Enthalpy 0.291987 Eh
Thermal correction to Gibbs Free Energy 0.219857 Eh
Sum of electronic and zero-point Energies -1775.723257 Eh
Sum of electronic and thermal Energies -1775.703430 Eh
Sum of electronic and thermal Enthalpies -1775.702486 Eh
Sum of electronic and thermal Free Energies -1775.774617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 2.2103 -2.0052 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7122 -136.5173 -130.3567 -7.6157 5.5143 -4.1936

Report data Creative Commons License
This HTML file Creative Commons License