GENERAL INFO

Title: 000173247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 2 N 5 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: -2266.27870049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6736 -1.3829 0.2858 10.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1276 -211.0709 -178.5006 -18.3801 -8.8316 -0.4354

JOB |

Energies

Energy Value Units
SCF Done: -2266.27871325 Eh
Zero-point correction 0.363234 Eh
Thermal correction to Energy 0.394243 Eh
Thermal correction to Enthalpy 0.395187 Eh
Thermal correction to Gibbs Free Energy 0.295724 Eh
Sum of electronic and zero-point Energies -2265.915479 Eh
Sum of electronic and thermal Energies -2265.884471 Eh
Sum of electronic and thermal Enthalpies -2265.883526 Eh
Sum of electronic and thermal Free Energies -2265.982989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5907 1.9338 -0.0174 10.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7017 -208.0731 -179.3770 16.0526 1.1375 7.2415

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