GENERAL INFO

Title: 000030768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 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: -1301.60225330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3163 -3.4413 1.1437 4.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5686 -130.5162 -125.8002 5.1435 -3.0536 0.3551

JOB |

Energies

Energy Value Units
SCF Done: -1301.60224640 Eh
Zero-point correction 0.299979 Eh
Thermal correction to Energy 0.319297 Eh
Thermal correction to Enthalpy 0.320241 Eh
Thermal correction to Gibbs Free Energy 0.247895 Eh
Sum of electronic and zero-point Energies -1301.302267 Eh
Sum of electronic and thermal Energies -1301.282950 Eh
Sum of electronic and thermal Enthalpies -1301.282006 Eh
Sum of electronic and thermal Free Energies -1301.354351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9011 -3.1322 0.5312 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6334 -127.6390 -125.4282 6.8009 -2.6491 -1.2375

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