GENERAL INFO

Title: 000094326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 4 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: -2055.20469553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6621 -0.6190 -1.1901 2.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3600 -165.6143 -169.6956 -4.4766 -2.8566 -12.0596

JOB |

Energies

Energy Value Units
SCF Done: -2055.20465857 Eh
Zero-point correction 0.257718 Eh
Thermal correction to Energy 0.282225 Eh
Thermal correction to Enthalpy 0.283169 Eh
Thermal correction to Gibbs Free Energy 0.198436 Eh
Sum of electronic and zero-point Energies -2054.946941 Eh
Sum of electronic and thermal Energies -2054.922433 Eh
Sum of electronic and thermal Enthalpies -2054.921489 Eh
Sum of electronic and thermal Free Energies -2055.006222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7847 0.6372 -0.9851 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1362 -168.2490 -165.0020 -7.5412 3.8344 11.1644

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