GENERAL INFO

Title: 000271548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO3
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: -1087.29032339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 3.5275 3.4839 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5610 -90.6051 -91.1771 -0.9291 -5.5032 5.4209

JOB |

Energies

Energy Value Units
SCF Done: -1087.29032756 Eh
Zero-point correction 0.154052 Eh
Thermal correction to Energy 0.167398 Eh
Thermal correction to Enthalpy 0.168342 Eh
Thermal correction to Gibbs Free Energy 0.111529 Eh
Sum of electronic and zero-point Energies -1087.136276 Eh
Sum of electronic and thermal Energies -1087.122929 Eh
Sum of electronic and thermal Enthalpies -1087.121985 Eh
Sum of electronic and thermal Free Energies -1087.178799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -3.7137 -3.2766 4.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0008 -90.2995 -91.7948 2.3700 5.9606 5.4097

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