GENERAL INFO

Title: 000225446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134618
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: -1087.42151713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4292 -3.0679 -0.7708 3.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4062 -91.9248 -89.2558 6.5533 2.5889 -0.7262

JOB |

Energies

Energy Value Units
SCF Done: -1087.42150356 Eh
Zero-point correction 0.157599 Eh
Thermal correction to Energy 0.170512 Eh
Thermal correction to Enthalpy 0.171456 Eh
Thermal correction to Gibbs Free Energy 0.116154 Eh
Sum of electronic and zero-point Energies -1087.263904 Eh
Sum of electronic and thermal Energies -1087.250992 Eh
Sum of electronic and thermal Enthalpies -1087.250047 Eh
Sum of electronic and thermal Free Energies -1087.305349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8287 -2.9503 0.0075 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7690 -91.5413 -89.1324 -9.7517 0.0060 -0.0231

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