GENERAL INFO

Title: 000149429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 6 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: -2283.55804101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2239 -1.5170 3.9403 4.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8529 -183.9639 -199.3593 -8.7593 -13.3881 8.8842

JOB |

Energies

Energy Value Units
SCF Done: -2283.55807119 Eh
Zero-point correction 0.377692 Eh
Thermal correction to Energy 0.408112 Eh
Thermal correction to Enthalpy 0.409057 Eh
Thermal correction to Gibbs Free Energy 0.308035 Eh
Sum of electronic and zero-point Energies -2283.180379 Eh
Sum of electronic and thermal Energies -2283.149959 Eh
Sum of electronic and thermal Enthalpies -2283.149015 Eh
Sum of electronic and thermal Free Energies -2283.250036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8550 3.7075 2.2023 4.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7641 -197.1341 -184.5757 -1.1316 16.8858 -7.5633

Report data Creative Commons License
This HTML file Creative Commons License