GENERAL INFO

Title: 000217295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO4
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: -1893.06724266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 2.4704 -0.9802 2.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7213 -128.5699 -158.5987 -3.9203 1.3117 5.3138

JOB |

Energies

Energy Value Units
SCF Done: -1893.06725474 Eh
Zero-point correction 0.278690 Eh
Thermal correction to Energy 0.301489 Eh
Thermal correction to Enthalpy 0.302433 Eh
Thermal correction to Gibbs Free Energy 0.223035 Eh
Sum of electronic and zero-point Energies -1892.788565 Eh
Sum of electronic and thermal Energies -1892.765766 Eh
Sum of electronic and thermal Enthalpies -1892.764822 Eh
Sum of electronic and thermal Free Energies -1892.844220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7016 -2.5481 0.6239 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5633 -129.6551 -156.3952 1.0578 -1.0695 8.9963

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