GENERAL INFO

Title: 000234797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO3
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: -1049.33488625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6768 1.3910 -0.4748 3.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0738 -83.5833 -84.8468 7.5198 -2.4305 -0.4265

JOB |

Energies

Energy Value Units
SCF Done: -1049.33489967 Eh
Zero-point correction 0.150433 Eh
Thermal correction to Energy 0.163283 Eh
Thermal correction to Enthalpy 0.164227 Eh
Thermal correction to Gibbs Free Energy 0.109507 Eh
Sum of electronic and zero-point Energies -1049.184466 Eh
Sum of electronic and thermal Energies -1049.171617 Eh
Sum of electronic and thermal Enthalpies -1049.170673 Eh
Sum of electronic and thermal Free Energies -1049.225392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6448 1.5264 0.0231 3.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8222 -82.8513 -84.9803 9.0303 0.0837 -0.0319

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