GENERAL INFO

Title: 000051889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 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: -1225.71233196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0638 0.9957 1.0625 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3901 -113.4878 -117.6916 -8.7207 -7.1452 0.2370

JOB |

Energies

Energy Value Units
SCF Done: -1225.71222622 Eh
Zero-point correction 0.302198 Eh
Thermal correction to Energy 0.321140 Eh
Thermal correction to Enthalpy 0.322084 Eh
Thermal correction to Gibbs Free Energy 0.251707 Eh
Sum of electronic and zero-point Energies -1225.410028 Eh
Sum of electronic and thermal Energies -1225.391086 Eh
Sum of electronic and thermal Enthalpies -1225.390142 Eh
Sum of electronic and thermal Free Energies -1225.460520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0099 -1.2628 -0.9229 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4173 -113.2012 -117.6118 9.6019 5.5485 -0.3532

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