GENERAL INFO

Title: 000130955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 3 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: -1391.76389011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4482 1.1574 -1.5643 4.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5544 -127.4185 -131.4003 -24.8953 16.4208 7.0530

JOB |

Energies

Energy Value Units
SCF Done: -1391.76377359 Eh
Zero-point correction 0.284122 Eh
Thermal correction to Energy 0.305254 Eh
Thermal correction to Enthalpy 0.306198 Eh
Thermal correction to Gibbs Free Energy 0.229913 Eh
Sum of electronic and zero-point Energies -1391.479652 Eh
Sum of electronic and thermal Energies -1391.458520 Eh
Sum of electronic and thermal Enthalpies -1391.457576 Eh
Sum of electronic and thermal Free Energies -1391.533861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4571 -0.9973 -1.6466 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4550 -124.7633 -130.5494 -23.3520 -14.2462 -7.2096

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