GENERAL INFO

Title: 000184048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112943
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: -1431.28630206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4781 -0.7974 1.3271 1.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9397 -113.9803 -135.1345 -4.6973 8.0390 4.3118

JOB |

Energies

Energy Value Units
SCF Done: -1431.28628862 Eh
Zero-point correction 0.245215 Eh
Thermal correction to Energy 0.264571 Eh
Thermal correction to Enthalpy 0.265515 Eh
Thermal correction to Gibbs Free Energy 0.193342 Eh
Sum of electronic and zero-point Energies -1431.041074 Eh
Sum of electronic and thermal Energies -1431.021717 Eh
Sum of electronic and thermal Enthalpies -1431.020773 Eh
Sum of electronic and thermal Free Energies -1431.092947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 0.7623 -1.4160 1.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3925 -115.0257 -135.2295 0.3297 -7.6521 4.8183

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