GENERAL INFO

Title: 000149187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 3 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: -2351.20320244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1799 -2.2263 1.8161 4.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5710 -162.2287 -163.7419 -12.1383 11.0858 -0.7705

JOB |

Energies

Energy Value Units
SCF Done: -2351.20325633 Eh
Zero-point correction 0.244086 Eh
Thermal correction to Energy 0.268053 Eh
Thermal correction to Enthalpy 0.268997 Eh
Thermal correction to Gibbs Free Energy 0.185493 Eh
Sum of electronic and zero-point Energies -2350.959170 Eh
Sum of electronic and thermal Energies -2350.935203 Eh
Sum of electronic and thermal Enthalpies -2350.934259 Eh
Sum of electronic and thermal Free Energies -2351.017764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1720 1.5931 2.4015 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7833 -162.7933 -162.8662 -9.1031 -15.4866 1.1912

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