GENERAL INFO

Title: 000254197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2
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: -1111.07887421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7626 2.0279 -0.9781 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8804 -98.2260 -106.8700 -5.2826 -6.7332 1.2590

JOB |

Energies

Energy Value Units
SCF Done: -1111.07882054 Eh
Zero-point correction 0.256819 Eh
Thermal correction to Energy 0.272535 Eh
Thermal correction to Enthalpy 0.273479 Eh
Thermal correction to Gibbs Free Energy 0.210969 Eh
Sum of electronic and zero-point Energies -1110.822001 Eh
Sum of electronic and thermal Energies -1110.806286 Eh
Sum of electronic and thermal Enthalpies -1110.805341 Eh
Sum of electronic and thermal Free Energies -1110.867852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6436 2.2774 -0.7270 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1780 -99.3213 -106.7310 -4.8098 -7.6888 1.6942

Report data Creative Commons License
This HTML file Creative Commons License