GENERAL INFO

Title: 000053896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 1
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: -1150.56423414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7628 3.1920 -0.4509 3.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9571 -107.3122 -109.7886 11.3311 -1.4552 -2.6270

JOB |

Energies

Energy Value Units
SCF Done: -1150.56428103 Eh
Zero-point correction 0.297297 Eh
Thermal correction to Energy 0.316139 Eh
Thermal correction to Enthalpy 0.317083 Eh
Thermal correction to Gibbs Free Energy 0.247371 Eh
Sum of electronic and zero-point Energies -1150.266984 Eh
Sum of electronic and thermal Energies -1150.248142 Eh
Sum of electronic and thermal Enthalpies -1150.247198 Eh
Sum of electronic and thermal Free Energies -1150.316910 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6210 -3.1323 1.0299 3.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3267 -105.6231 -111.5403 10.7041 -3.9698 0.7329

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