GENERAL INFO

Title: 000099548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63428
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: -1204.38101645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1326 0.1805 1.9975 8.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3308 -106.6651 -127.0132 -0.6078 -15.9284 0.2065

JOB |

Energies

Energy Value Units
SCF Done: -1204.38105800 Eh
Zero-point correction 0.277199 Eh
Thermal correction to Energy 0.295426 Eh
Thermal correction to Enthalpy 0.296370 Eh
Thermal correction to Gibbs Free Energy 0.228332 Eh
Sum of electronic and zero-point Energies -1204.103859 Eh
Sum of electronic and thermal Energies -1204.085632 Eh
Sum of electronic and thermal Enthalpies -1204.084688 Eh
Sum of electronic and thermal Free Energies -1204.152726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2110 0.3990 -1.6043 8.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5407 -106.7755 -125.1524 1.5190 -16.3174 1.3902

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