GENERAL INFO

Title: 000086210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 1 N 3 O 1
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: -1359.23719953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8995 4.1378 0.0325 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9607 -143.5534 -142.3821 6.7515 -1.9359 -5.7834

JOB |

Energies

Energy Value Units
SCF Done: -1359.23712759 Eh
Zero-point correction 0.360546 Eh
Thermal correction to Energy 0.381858 Eh
Thermal correction to Enthalpy 0.382802 Eh
Thermal correction to Gibbs Free Energy 0.307816 Eh
Sum of electronic and zero-point Energies -1358.876582 Eh
Sum of electronic and thermal Energies -1358.855270 Eh
Sum of electronic and thermal Enthalpies -1358.854326 Eh
Sum of electronic and thermal Free Energies -1358.929312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7130 -4.3845 -0.2402 7.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0908 -143.5112 -142.7126 -7.4237 1.5533 -5.8439

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