GENERAL INFO

Title: 000284683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2
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: -1113.42910464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6961 -1.1656 -2.0989 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7927 -105.4919 -114.1191 1.9570 2.8362 -2.2215

JOB |

Energies

Energy Value Units
SCF Done: -1113.42910818 Eh
Zero-point correction 0.303226 Eh
Thermal correction to Energy 0.319399 Eh
Thermal correction to Enthalpy 0.320343 Eh
Thermal correction to Gibbs Free Energy 0.257840 Eh
Sum of electronic and zero-point Energies -1113.125882 Eh
Sum of electronic and thermal Energies -1113.109709 Eh
Sum of electronic and thermal Enthalpies -1113.108765 Eh
Sum of electronic and thermal Free Energies -1113.171268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6753 -1.5349 1.8882 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8223 -109.1375 -109.5190 2.6694 -3.1207 4.2319

Report data Creative Commons License
This HTML file Creative Commons License