GENERAL INFO

Title: 000198861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 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: -1340.09161403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1277 -6.6292 -0.1032 9.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4202 -117.4365 -130.6497 -6.3219 -2.8048 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -1340.09167389 Eh
Zero-point correction 0.333895 Eh
Thermal correction to Energy 0.355607 Eh
Thermal correction to Enthalpy 0.356552 Eh
Thermal correction to Gibbs Free Energy 0.279541 Eh
Sum of electronic and zero-point Energies -1339.757779 Eh
Sum of electronic and thermal Energies -1339.736066 Eh
Sum of electronic and thermal Enthalpies -1339.735122 Eh
Sum of electronic and thermal Free Energies -1339.812133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8531 -5.8025 0.9337 9.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7438 -116.3433 -129.1754 3.0500 -2.0647 -4.4648

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