GENERAL INFO

Title: 000294501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO4
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: -1358.80863446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2795 -1.4824 0.5396 3.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8934 -113.3967 -128.9434 -0.7318 -3.7092 4.3269

JOB |

Energies

Energy Value Units
SCF Done: -1358.80862570 Eh
Zero-point correction 0.299974 Eh
Thermal correction to Energy 0.321438 Eh
Thermal correction to Enthalpy 0.322382 Eh
Thermal correction to Gibbs Free Energy 0.244200 Eh
Sum of electronic and zero-point Energies -1358.508652 Eh
Sum of electronic and thermal Energies -1358.487187 Eh
Sum of electronic and thermal Enthalpies -1358.486243 Eh
Sum of electronic and thermal Free Energies -1358.564426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3951 -1.2095 0.5057 3.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5841 -113.0874 -128.9842 -1.4610 -3.9615 3.2659

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