GENERAL INFO

Title: 000036250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 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: -1775.19442621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2574 1.2129 2.6843 5.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1555 -121.9357 -127.2247 1.5678 -5.4439 1.7006

JOB |

Energies

Energy Value Units
SCF Done: -1775.19432563 Eh
Zero-point correction 0.193822 Eh
Thermal correction to Energy 0.212409 Eh
Thermal correction to Enthalpy 0.213353 Eh
Thermal correction to Gibbs Free Energy 0.143164 Eh
Sum of electronic and zero-point Energies -1775.000504 Eh
Sum of electronic and thermal Energies -1774.981916 Eh
Sum of electronic and thermal Enthalpies -1774.980972 Eh
Sum of electronic and thermal Free Energies -1775.051162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2481 1.6825 -2.4340 5.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9591 -121.3197 -127.3767 -0.2250 -6.7292 -0.8722

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