GENERAL INFO

Title: 000163091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 1 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: -1246.28200912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0007 -0.8501 -1.1390 2.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9994 -110.1055 -128.8769 -0.1895 -5.0699 3.5134

JOB |

Energies

Energy Value Units
SCF Done: -1246.28201276 Eh
Zero-point correction 0.285714 Eh
Thermal correction to Energy 0.302379 Eh
Thermal correction to Enthalpy 0.303323 Eh
Thermal correction to Gibbs Free Energy 0.241121 Eh
Sum of electronic and zero-point Energies -1245.996299 Eh
Sum of electronic and thermal Energies -1245.979634 Eh
Sum of electronic and thermal Enthalpies -1245.978689 Eh
Sum of electronic and thermal Free Energies -1246.040892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9922 0.8467 1.1557 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8940 -110.0965 -128.9920 0.7106 5.3957 2.6685

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