GENERAL INFO

Title: 000216818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O4
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: -1868.64744263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0497 -3.5530 -0.4797 4.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2087 -128.9663 -149.3088 -3.7015 -7.7752 -2.1833

JOB |

Energies

Energy Value Units
SCF Done: -1868.64739390 Eh
Zero-point correction 0.217709 Eh
Thermal correction to Energy 0.237858 Eh
Thermal correction to Enthalpy 0.238802 Eh
Thermal correction to Gibbs Free Energy 0.163550 Eh
Sum of electronic and zero-point Energies -1868.429685 Eh
Sum of electronic and thermal Energies -1868.409536 Eh
Sum of electronic and thermal Enthalpies -1868.408592 Eh
Sum of electronic and thermal Free Energies -1868.483843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1345 3.1377 -1.6274 4.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5613 -136.0095 -144.8303 6.5872 5.7927 -11.6368

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