GENERAL INFO

Title: 000191795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1300.73127611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 -2.4726 -1.4903 3.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0122 -118.8348 -129.5219 -1.2186 4.5643 -9.0629

JOB |

Energies

Energy Value Units
SCF Done: -1300.73127665 Eh
Zero-point correction 0.302585 Eh
Thermal correction to Energy 0.323831 Eh
Thermal correction to Enthalpy 0.324775 Eh
Thermal correction to Gibbs Free Energy 0.250935 Eh
Sum of electronic and zero-point Energies -1300.428692 Eh
Sum of electronic and thermal Energies -1300.407446 Eh
Sum of electronic and thermal Enthalpies -1300.406502 Eh
Sum of electronic and thermal Free Energies -1300.480342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2986 -2.2677 0.3990 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3463 -130.6803 -121.2013 -2.9158 6.7051 6.7450

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