GENERAL INFO

Title: 000241609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO3
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: -1088.54859680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8942 -1.1775 -0.0013 2.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2717 -60.8015 -90.8864 7.6310 0.0050 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1088.54857938 Eh
Zero-point correction 0.178136 Eh
Thermal correction to Energy 0.192570 Eh
Thermal correction to Enthalpy 0.193514 Eh
Thermal correction to Gibbs Free Energy 0.135920 Eh
Sum of electronic and zero-point Energies -1088.370443 Eh
Sum of electronic and thermal Energies -1088.356009 Eh
Sum of electronic and thermal Enthalpies -1088.355065 Eh
Sum of electronic and thermal Free Energies -1088.412659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7168 1.4247 -0.0013 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0440 -64.2529 -90.8874 16.1934 -0.0047 0.0052

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