GENERAL INFO

Title: 000022454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1148.11047576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8573 3.0328 1.1932 4.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7648 -107.2195 -107.1045 7.6350 -1.1428 4.7895

JOB |

Energies

Energy Value Units
SCF Done: -1148.11042315 Eh
Zero-point correction 0.252762 Eh
Thermal correction to Energy 0.269643 Eh
Thermal correction to Enthalpy 0.270587 Eh
Thermal correction to Gibbs Free Energy 0.203491 Eh
Sum of electronic and zero-point Energies -1147.857661 Eh
Sum of electronic and thermal Energies -1147.840781 Eh
Sum of electronic and thermal Enthalpies -1147.839836 Eh
Sum of electronic and thermal Free Energies -1147.906933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8626 -3.2157 0.4996 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2206 -103.6434 -111.4372 -6.5413 4.8059 2.6441

Report data Creative Commons License
This HTML file Creative Commons License