GENERAL INFO

Title: 000046815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 1 O 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: -1323.81901578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7729 -0.0461 1.7897 1.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1803 -138.2439 -130.9400 -7.1787 7.0145 2.3930

JOB |

Energies

Energy Value Units
SCF Done: -1323.81911573 Eh
Zero-point correction 0.333933 Eh
Thermal correction to Energy 0.353249 Eh
Thermal correction to Enthalpy 0.354193 Eh
Thermal correction to Gibbs Free Energy 0.284666 Eh
Sum of electronic and zero-point Energies -1323.485183 Eh
Sum of electronic and thermal Energies -1323.465867 Eh
Sum of electronic and thermal Enthalpies -1323.464923 Eh
Sum of electronic and thermal Free Energies -1323.534450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8680 -0.6294 1.6290 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2961 -138.0905 -129.5735 -9.9547 5.2116 -1.4608

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