GENERAL INFO

Title: 000227160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N
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: -1631.75586479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 -0.3884 0.1067 0.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3644 -140.2125 -133.7823 -0.1228 -0.8329 -3.8934

JOB |

Energies

Energy Value Units
SCF Done: -1631.75587016 Eh
Zero-point correction 0.295396 Eh
Thermal correction to Energy 0.313673 Eh
Thermal correction to Enthalpy 0.314617 Eh
Thermal correction to Gibbs Free Energy 0.246126 Eh
Sum of electronic and zero-point Energies -1631.460474 Eh
Sum of electronic and thermal Energies -1631.442197 Eh
Sum of electronic and thermal Enthalpies -1631.441253 Eh
Sum of electronic and thermal Free Energies -1631.509745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5922 0.3791 0.1141 0.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5380 -140.3622 -133.6668 0.0387 0.9477 3.7762

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