GENERAL INFO

Title: 000237370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17Cl2N
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: -1555.61051936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4377 2.7490 -0.6105 5.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3902 -120.8252 -117.7343 -2.3853 -2.8984 0.4484

JOB |

Energies

Energy Value Units
SCF Done: -1555.61054541 Eh
Zero-point correction 0.277964 Eh
Thermal correction to Energy 0.296340 Eh
Thermal correction to Enthalpy 0.297285 Eh
Thermal correction to Gibbs Free Energy 0.230604 Eh
Sum of electronic and zero-point Energies -1555.332581 Eh
Sum of electronic and thermal Energies -1555.314205 Eh
Sum of electronic and thermal Enthalpies -1555.313261 Eh
Sum of electronic and thermal Free Energies -1555.379941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5560 2.5299 -0.6816 5.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3222 -121.0803 -117.5299 -3.2519 -1.8694 -0.0497

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