GENERAL INFO

Title: 000186168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2 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: -1409.22958371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8288 -7.2435 -1.4085 8.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6262 -119.0706 -131.4268 10.7823 3.9932 3.6262

JOB |

Energies

Energy Value Units
SCF Done: -1409.22961775 Eh
Zero-point correction 0.226877 Eh
Thermal correction to Energy 0.245421 Eh
Thermal correction to Enthalpy 0.246365 Eh
Thermal correction to Gibbs Free Energy 0.177636 Eh
Sum of electronic and zero-point Energies -1409.002741 Eh
Sum of electronic and thermal Energies -1408.984197 Eh
Sum of electronic and thermal Enthalpies -1408.983253 Eh
Sum of electronic and thermal Free Energies -1409.051981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8221 7.3827 0.1036 8.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0888 -116.9343 -132.0572 -13.3981 -0.1791 2.5694

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