GENERAL INFO

Title: 000263562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O3
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: -1831.53288718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5655 -0.7331 2.6392 8.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4750 -137.1763 -142.1450 -18.7662 -7.3876 7.0702

JOB |

Energies

Energy Value Units
SCF Done: -1831.53287356 Eh
Zero-point correction 0.220081 Eh
Thermal correction to Energy 0.239465 Eh
Thermal correction to Enthalpy 0.240409 Eh
Thermal correction to Gibbs Free Energy 0.170620 Eh
Sum of electronic and zero-point Energies -1831.312792 Eh
Sum of electronic and thermal Energies -1831.293409 Eh
Sum of electronic and thermal Enthalpies -1831.292464 Eh
Sum of electronic and thermal Free Energies -1831.362253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7030 0.2936 -2.3079 8.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7567 -135.1506 -143.1596 19.4691 6.6281 7.0148

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