GENERAL INFO

Title: 000042460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 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: -1431.18638261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6237 -3.4178 1.4556 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3778 -148.2744 -127.1716 9.8532 9.7843 12.1307

JOB |

Energies

Energy Value Units
SCF Done: -1431.18632182 Eh
Zero-point correction 0.244583 Eh
Thermal correction to Energy 0.263753 Eh
Thermal correction to Enthalpy 0.264697 Eh
Thermal correction to Gibbs Free Energy 0.194386 Eh
Sum of electronic and zero-point Energies -1430.941739 Eh
Sum of electronic and thermal Energies -1430.922569 Eh
Sum of electronic and thermal Enthalpies -1430.921625 Eh
Sum of electronic and thermal Free Energies -1430.991936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4030 -4.2576 -0.7702 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9476 -156.5396 -122.0132 -1.0901 12.5865 -3.5221

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