GENERAL INFO

Title: 000282934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClN3O4
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: -1500.13832829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0668 2.9606 -2.6543 7.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1544 -146.3415 -145.4895 -18.9787 13.6543 7.9879

JOB |

Energies

Energy Value Units
SCF Done: -1500.13835423 Eh
Zero-point correction 0.204348 Eh
Thermal correction to Energy 0.223200 Eh
Thermal correction to Enthalpy 0.224144 Eh
Thermal correction to Gibbs Free Energy 0.154535 Eh
Sum of electronic and zero-point Energies -1499.934007 Eh
Sum of electronic and thermal Energies -1499.915154 Eh
Sum of electronic and thermal Enthalpies -1499.914210 Eh
Sum of electronic and thermal Free Energies -1499.983819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9770 4.1096 -0.0159 7.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8412 -156.4533 -138.0765 22.6127 -0.1191 -0.0508

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