GENERAL INFO

Title: 000244920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148857
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: -1087.39582900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 3.1888 -3.2711 4.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6210 -82.2623 -91.6998 -5.8398 18.0496 5.7611

JOB |

Energies

Energy Value Units
SCF Done: -1087.39582596 Eh
Zero-point correction 0.156758 Eh
Thermal correction to Energy 0.169876 Eh
Thermal correction to Enthalpy 0.170820 Eh
Thermal correction to Gibbs Free Energy 0.113347 Eh
Sum of electronic and zero-point Energies -1087.239068 Eh
Sum of electronic and thermal Energies -1087.225950 Eh
Sum of electronic and thermal Enthalpies -1087.225005 Eh
Sum of electronic and thermal Free Energies -1087.282479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1552 0.1830 4.4484 4.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3927 -80.1697 -87.9727 -7.2030 16.1783 2.6456

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