GENERAL INFO

Title: 000045594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2
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: -1226.44695125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8344 -1.0494 1.1768 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6651 -110.0177 -127.6724 -13.3303 1.4431 0.5140

JOB |

Energies

Energy Value Units
SCF Done: -1226.44693717 Eh
Zero-point correction 0.297815 Eh
Thermal correction to Energy 0.315696 Eh
Thermal correction to Enthalpy 0.316640 Eh
Thermal correction to Gibbs Free Energy 0.247786 Eh
Sum of electronic and zero-point Energies -1226.149122 Eh
Sum of electronic and thermal Energies -1226.131242 Eh
Sum of electronic and thermal Enthalpies -1226.130297 Eh
Sum of electronic and thermal Free Energies -1226.199151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 -0.8333 1.2267 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1662 -110.6404 -127.5948 -13.7259 4.0805 -1.4059

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