GENERAL INFO

Title: 000228796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N4O2
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: -1868.23677295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2613 -0.9414 -6.0858 11.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9843 -134.4265 -162.4195 -19.9509 -7.8848 4.1348

JOB |

Energies

Energy Value Units
SCF Done: -1868.23680788 Eh
Zero-point correction 0.275064 Eh
Thermal correction to Energy 0.295560 Eh
Thermal correction to Enthalpy 0.296504 Eh
Thermal correction to Gibbs Free Energy 0.224380 Eh
Sum of electronic and zero-point Energies -1867.961744 Eh
Sum of electronic and thermal Energies -1867.941248 Eh
Sum of electronic and thermal Enthalpies -1867.940304 Eh
Sum of electronic and thermal Free Energies -1868.012428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9100 0.0202 -5.0490 11.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1533 -147.1457 -138.8791 -10.0253 16.6768 -19.6225

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