GENERAL INFO

Title: 000156879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95327
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: -1409.21288699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3072 -2.7549 0.7079 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3069 -136.4750 -128.0815 -17.3877 1.1611 -2.8114

JOB |

Energies

Energy Value Units
SCF Done: -1409.21290081 Eh
Zero-point correction 0.228400 Eh
Thermal correction to Energy 0.246437 Eh
Thermal correction to Enthalpy 0.247381 Eh
Thermal correction to Gibbs Free Energy 0.180429 Eh
Sum of electronic and zero-point Energies -1408.984501 Eh
Sum of electronic and thermal Energies -1408.966464 Eh
Sum of electronic and thermal Enthalpies -1408.965520 Eh
Sum of electronic and thermal Free Energies -1409.032472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1959 -3.0640 -0.7365 8.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7510 -137.9089 -128.1913 16.5354 0.8513 2.6993

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