GENERAL INFO

Title: 000287271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO5
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: -1468.30696152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1964 2.2391 2.1353 5.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3144 -128.5415 -126.3833 0.4895 -7.3671 7.7658

JOB |

Energies

Energy Value Units
SCF Done: -1468.30701704 Eh
Zero-point correction 0.242543 Eh
Thermal correction to Energy 0.262928 Eh
Thermal correction to Enthalpy 0.263873 Eh
Thermal correction to Gibbs Free Energy 0.189153 Eh
Sum of electronic and zero-point Energies -1468.064474 Eh
Sum of electronic and thermal Energies -1468.044089 Eh
Sum of electronic and thermal Enthalpies -1468.043144 Eh
Sum of electronic and thermal Free Energies -1468.117864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7092 -2.2377 -0.0032 5.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4753 -122.6597 -134.8556 20.7300 -0.0118 -0.1711

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