GENERAL INFO

Title: 000018415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 3 O 2
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: -1778.47152016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0820 -0.2263 0.3243 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3706 -145.2767 -130.8682 8.3970 -16.0069 -11.7592

JOB |

Energies

Energy Value Units
SCF Done: -1778.47147227 Eh
Zero-point correction 0.317176 Eh
Thermal correction to Energy 0.339697 Eh
Thermal correction to Enthalpy 0.340641 Eh
Thermal correction to Gibbs Free Energy 0.260291 Eh
Sum of electronic and zero-point Energies -1778.154296 Eh
Sum of electronic and thermal Energies -1778.131775 Eh
Sum of electronic and thermal Enthalpies -1778.130831 Eh
Sum of electronic and thermal Free Energies -1778.211181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0714 -0.2827 -0.3773 3.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8740 -139.0625 -136.1772 -11.6344 -12.0596 14.1711

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