GENERAL INFO

Title: 000214945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30Cl2N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1943.68653371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1157 0.0907 -1.0199 12.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7224 -157.5786 -162.2152 1.7850 3.3349 0.7271

JOB |

Energies

Energy Value Units
SCF Done: -1943.68641305 Eh
Zero-point correction 0.486807 Eh
Thermal correction to Energy 0.512221 Eh
Thermal correction to Enthalpy 0.513165 Eh
Thermal correction to Gibbs Free Energy 0.429204 Eh
Sum of electronic and zero-point Energies -1943.199606 Eh
Sum of electronic and thermal Energies -1943.174192 Eh
Sum of electronic and thermal Enthalpies -1943.173248 Eh
Sum of electronic and thermal Free Energies -1943.257209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8269 -1.3753 -0.9267 11.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1397 -157.1381 -162.3239 -5.3218 -2.6258 -0.1824

Report data Creative Commons License
This HTML file Creative Commons License