GENERAL INFO

Title: 000259679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO4
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: -1431.20148606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7512 -0.8106 -3.3058 4.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3894 -120.0573 -144.9471 -13.0792 -2.6591 0.5189

JOB |

Energies

Energy Value Units
SCF Done: -1431.20154695 Eh
Zero-point correction 0.243306 Eh
Thermal correction to Energy 0.263454 Eh
Thermal correction to Enthalpy 0.264398 Eh
Thermal correction to Gibbs Free Energy 0.190980 Eh
Sum of electronic and zero-point Energies -1430.958241 Eh
Sum of electronic and thermal Energies -1430.938093 Eh
Sum of electronic and thermal Enthalpies -1430.937149 Eh
Sum of electronic and thermal Free Energies -1431.010567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2360 1.2003 -2.6913 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3702 -116.5320 -143.3834 -13.4505 1.4341 6.9415

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