GENERAL INFO

Title: 000053127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33552
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: -1150.54178813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6228 -4.5339 1.7446 5.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5490 -105.4016 -107.5140 -0.4035 0.1999 -3.8232

JOB |

Energies

Energy Value Units
SCF Done: -1150.54177828 Eh
Zero-point correction 0.296819 Eh
Thermal correction to Energy 0.315603 Eh
Thermal correction to Enthalpy 0.316547 Eh
Thermal correction to Gibbs Free Energy 0.247182 Eh
Sum of electronic and zero-point Energies -1150.244960 Eh
Sum of electronic and thermal Energies -1150.226176 Eh
Sum of electronic and thermal Enthalpies -1150.225231 Eh
Sum of electronic and thermal Free Energies -1150.294596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 -4.5515 -1.4394 5.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4711 -104.6926 -107.9922 -0.9798 -0.3569 3.6053

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