GENERAL INFO

Title: 000231818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO3
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: -1164.69797438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8096 5.8704 2.8993 6.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6919 -101.7612 -104.4175 -2.1482 4.1062 -1.3290

JOB |

Energies

Energy Value Units
SCF Done: -1164.69793874 Eh
Zero-point correction 0.188839 Eh
Thermal correction to Energy 0.204436 Eh
Thermal correction to Enthalpy 0.205380 Eh
Thermal correction to Gibbs Free Energy 0.143832 Eh
Sum of electronic and zero-point Energies -1164.509100 Eh
Sum of electronic and thermal Energies -1164.493503 Eh
Sum of electronic and thermal Enthalpies -1164.492559 Eh
Sum of electronic and thermal Free Energies -1164.554107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7040 6.3679 0.2614 6.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9921 -100.8554 -102.5667 1.8486 4.7039 -1.7801

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