GENERAL INFO

Title: 000289436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183424
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: -1432.41760370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 3.7860 1.4753 4.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0185 -128.2451 -127.4493 -18.7713 -2.5415 8.1642

JOB |

Energies

Energy Value Units
SCF Done: -1432.41755231 Eh
Zero-point correction 0.265318 Eh
Thermal correction to Energy 0.285253 Eh
Thermal correction to Enthalpy 0.286197 Eh
Thermal correction to Gibbs Free Energy 0.214387 Eh
Sum of electronic and zero-point Energies -1432.152235 Eh
Sum of electronic and thermal Energies -1432.132299 Eh
Sum of electronic and thermal Enthalpies -1432.131355 Eh
Sum of electronic and thermal Free Energies -1432.203165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1540 3.7543 1.5552 4.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5723 -117.3450 -137.0792 14.3676 10.0358 -1.2159

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