GENERAL INFO

Title: 000157870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1737.23664155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2316 -2.0972 1.0203 4.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1695 -134.6374 -127.5092 5.5376 -1.3869 -6.2238

JOB |

Energies

Energy Value Units
SCF Done: -1737.23666003 Eh
Zero-point correction 0.189017 Eh
Thermal correction to Energy 0.206536 Eh
Thermal correction to Enthalpy 0.207480 Eh
Thermal correction to Gibbs Free Energy 0.141677 Eh
Sum of electronic and zero-point Energies -1737.047643 Eh
Sum of electronic and thermal Energies -1737.030124 Eh
Sum of electronic and thermal Enthalpies -1737.029180 Eh
Sum of electronic and thermal Free Energies -1737.094983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3432 2.0697 -0.4468 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4311 -133.4007 -129.2175 -5.7663 -0.8091 -6.5538

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