GENERAL INFO

Title: 000053529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 1 O 5
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: -1505.28419758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7233 -1.5562 -0.3988 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3958 -158.8096 -129.1297 -9.4853 2.3796 3.4275

JOB |

Energies

Energy Value Units
SCF Done: -1505.28419742 Eh
Zero-point correction 0.227739 Eh
Thermal correction to Energy 0.247197 Eh
Thermal correction to Enthalpy 0.248141 Eh
Thermal correction to Gibbs Free Energy 0.176662 Eh
Sum of electronic and zero-point Energies -1505.056458 Eh
Sum of electronic and thermal Energies -1505.037000 Eh
Sum of electronic and thermal Enthalpies -1505.036056 Eh
Sum of electronic and thermal Free Energies -1505.107535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7947 -1.2734 -0.9233 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2595 -157.5354 -130.8855 -9.5206 -1.7809 -7.9406

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