GENERAL INFO

Title: 000222645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO4
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: -1432.52301508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4277 2.3989 3.3015 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1722 -130.4502 -134.4573 6.9124 11.4973 7.2642

JOB |

Energies

Energy Value Units
SCF Done: -1432.52298732 Eh
Zero-point correction 0.267380 Eh
Thermal correction to Energy 0.287889 Eh
Thermal correction to Enthalpy 0.288833 Eh
Thermal correction to Gibbs Free Energy 0.214246 Eh
Sum of electronic and zero-point Energies -1432.255608 Eh
Sum of electronic and thermal Energies -1432.235098 Eh
Sum of electronic and thermal Enthalpies -1432.234154 Eh
Sum of electronic and thermal Free Energies -1432.308741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 -2.9951 -2.7250 4.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1246 -133.6682 -127.2804 9.0245 5.4125 8.7340

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