GENERAL INFO

Title: 000146435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78680
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: -1150.49918413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7702 -3.4564 1.6645 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8358 -108.7370 -111.3245 1.7010 26.2548 0.8536

JOB |

Energies

Energy Value Units
SCF Done: -1150.49918340 Eh
Zero-point correction 0.299953 Eh
Thermal correction to Energy 0.316929 Eh
Thermal correction to Enthalpy 0.317873 Eh
Thermal correction to Gibbs Free Energy 0.252299 Eh
Sum of electronic and zero-point Energies -1150.199230 Eh
Sum of electronic and thermal Energies -1150.182254 Eh
Sum of electronic and thermal Enthalpies -1150.181310 Eh
Sum of electronic and thermal Free Energies -1150.246884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8394 -1.1238 3.6523 3.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4697 -106.2001 -109.9166 18.8294 16.7250 0.0873

Report data Creative Commons License
This HTML file Creative Commons License