GENERAL INFO

Title: 000149863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 3 N 1 O 4
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: -2277.54058419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5125 -2.0050 2.2356 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5429 -154.2640 -157.7343 -1.9857 2.3927 6.9054

JOB |

Energies

Energy Value Units
SCF Done: -2277.54062632 Eh
Zero-point correction 0.280579 Eh
Thermal correction to Energy 0.304231 Eh
Thermal correction to Enthalpy 0.305176 Eh
Thermal correction to Gibbs Free Energy 0.222276 Eh
Sum of electronic and zero-point Energies -2277.260047 Eh
Sum of electronic and thermal Energies -2277.236395 Eh
Sum of electronic and thermal Enthalpies -2277.235451 Eh
Sum of electronic and thermal Free Energies -2277.318351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0405 2.8941 1.3601 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4649 -162.2251 -149.2898 5.4139 0.2578 -0.9153

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