GENERAL INFO

Title: 000266463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O
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: -1150.60204153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1262 0.7874 2.5244 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5383 -113.8347 -109.2486 4.2103 0.3523 3.1299

JOB |

Energies

Energy Value Units
SCF Done: -1150.60199111 Eh
Zero-point correction 0.299242 Eh
Thermal correction to Energy 0.317533 Eh
Thermal correction to Enthalpy 0.318477 Eh
Thermal correction to Gibbs Free Energy 0.250776 Eh
Sum of electronic and zero-point Energies -1150.302749 Eh
Sum of electronic and thermal Energies -1150.284458 Eh
Sum of electronic and thermal Enthalpies -1150.283514 Eh
Sum of electronic and thermal Free Energies -1150.351215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 -0.6287 2.5290 2.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3949 -114.7105 -109.4386 -1.9918 -1.9495 -2.7446

Report data Creative Commons License
This HTML file Creative Commons License