GENERAL INFO

Title: 000148529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 3
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: -1127.75331251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5354 -3.9908 0.7380 5.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4273 -93.4744 -93.7604 -4.4070 -8.3662 4.2197

JOB |

Energies

Energy Value Units
SCF Done: -1127.75331583 Eh
Zero-point correction 0.203979 Eh
Thermal correction to Energy 0.220127 Eh
Thermal correction to Enthalpy 0.221072 Eh
Thermal correction to Gibbs Free Energy 0.158368 Eh
Sum of electronic and zero-point Energies -1127.549337 Eh
Sum of electronic and thermal Energies -1127.533188 Eh
Sum of electronic and thermal Enthalpies -1127.532244 Eh
Sum of electronic and thermal Free Energies -1127.594948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7186 -3.5512 1.5897 5.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1460 -91.9471 -96.0105 -4.6125 -5.6282 2.8524

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