GENERAL INFO

Title: 000001793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 7 O 1
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: -1229.56249049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2700 3.5524 -0.8525 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7676 -100.9884 -101.0843 -23.0678 -0.8129 1.0770

JOB |

Energies

Energy Value Units
SCF Done: -1229.56251472 Eh
Zero-point correction 0.217346 Eh
Thermal correction to Energy 0.235473 Eh
Thermal correction to Enthalpy 0.236417 Eh
Thermal correction to Gibbs Free Energy 0.170424 Eh
Sum of electronic and zero-point Energies -1229.345169 Eh
Sum of electronic and thermal Energies -1229.327042 Eh
Sum of electronic and thermal Enthalpies -1229.326098 Eh
Sum of electronic and thermal Free Energies -1229.392091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2984 -3.3850 1.3049 4.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1835 -100.8728 -102.2258 23.3019 -3.5890 2.0662

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