GENERAL INFO

Title: 000274274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO3
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: -1240.78889814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1249 -0.7720 -0.3623 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1524 -99.2197 -115.9982 -2.0537 -11.7075 -1.0911

JOB |

Energies

Energy Value Units
SCF Done: -1240.78884250 Eh
Zero-point correction 0.200604 Eh
Thermal correction to Energy 0.216847 Eh
Thermal correction to Enthalpy 0.217792 Eh
Thermal correction to Gibbs Free Energy 0.155048 Eh
Sum of electronic and zero-point Energies -1240.588238 Eh
Sum of electronic and thermal Energies -1240.571995 Eh
Sum of electronic and thermal Enthalpies -1240.571051 Eh
Sum of electronic and thermal Free Energies -1240.633794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0498 -0.9647 0.3346 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9983 -99.7942 -115.6697 3.2723 -11.7083 2.0511

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