GENERAL INFO

Title: 000099424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1338.96749798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2506 0.2288 0.3192 3.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0387 -127.8720 -127.8038 1.6358 -4.6538 -1.5992

JOB |

Energies

Energy Value Units
SCF Done: -1338.96748180 Eh
Zero-point correction 0.311910 Eh
Thermal correction to Energy 0.333815 Eh
Thermal correction to Enthalpy 0.334760 Eh
Thermal correction to Gibbs Free Energy 0.257810 Eh
Sum of electronic and zero-point Energies -1338.655572 Eh
Sum of electronic and thermal Energies -1338.633666 Eh
Sum of electronic and thermal Enthalpies -1338.632722 Eh
Sum of electronic and thermal Free Energies -1338.709672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2154 -0.2717 0.5557 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6273 -129.6970 -126.5570 -0.9677 -3.3951 -0.1683

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