GENERAL INFO

Title: 000270612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO4
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: -1318.24778726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1051 1.4284 1.2431 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2499 -106.7867 -120.7914 -6.5114 7.0008 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -1318.24785178 Eh
Zero-point correction 0.248697 Eh
Thermal correction to Energy 0.266905 Eh
Thermal correction to Enthalpy 0.267849 Eh
Thermal correction to Gibbs Free Energy 0.199406 Eh
Sum of electronic and zero-point Energies -1317.999155 Eh
Sum of electronic and thermal Energies -1317.980947 Eh
Sum of electronic and thermal Enthalpies -1317.980003 Eh
Sum of electronic and thermal Free Energies -1318.048446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2478 2.4465 1.4799 3.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2231 -117.9747 -120.2887 -19.0695 4.2779 2.4013

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