GENERAL INFO

Title: 000028194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 3
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: -1204.38103274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5209 -0.5191 -0.0069 7.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9309 -106.0217 -124.4390 -2.0287 -0.9200 1.9300

JOB |

Energies

Energy Value Units
SCF Done: -1204.38104224 Eh
Zero-point correction 0.276015 Eh
Thermal correction to Energy 0.294576 Eh
Thermal correction to Enthalpy 0.295520 Eh
Thermal correction to Gibbs Free Energy 0.227622 Eh
Sum of electronic and zero-point Energies -1204.105027 Eh
Sum of electronic and thermal Energies -1204.086466 Eh
Sum of electronic and thermal Enthalpies -1204.085522 Eh
Sum of electronic and thermal Free Energies -1204.153420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5295 0.3908 0.0146 7.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8035 -105.7574 -124.6460 -2.3977 0.0950 -0.0006

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