GENERAL INFO

Title: 000054458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1228.82060873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1183 4.2535 -0.0561 4.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2564 -119.9483 -132.0286 19.1654 6.7456 0.5571

JOB |

Energies

Energy Value Units
SCF Done: -1228.82053592 Eh
Zero-point correction 0.341399 Eh
Thermal correction to Energy 0.360764 Eh
Thermal correction to Enthalpy 0.361708 Eh
Thermal correction to Gibbs Free Energy 0.288753 Eh
Sum of electronic and zero-point Energies -1228.479137 Eh
Sum of electronic and thermal Energies -1228.459772 Eh
Sum of electronic and thermal Enthalpies -1228.458828 Eh
Sum of electronic and thermal Free Energies -1228.531783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 -4.2411 -0.0193 4.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4055 -115.8518 -131.9256 -19.0664 -7.1214 1.3882

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