GENERAL INFO

Title: 000130844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1322.63121077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 -1.8089 -0.3175 1.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1919 -125.4008 -131.2945 2.1487 -5.2988 -4.0998

JOB |

Energies

Energy Value Units
SCF Done: -1322.63117211 Eh
Zero-point correction 0.311559 Eh
Thermal correction to Energy 0.330523 Eh
Thermal correction to Enthalpy 0.331468 Eh
Thermal correction to Gibbs Free Energy 0.264464 Eh
Sum of electronic and zero-point Energies -1322.319614 Eh
Sum of electronic and thermal Energies -1322.300649 Eh
Sum of electronic and thermal Enthalpies -1322.299704 Eh
Sum of electronic and thermal Free Energies -1322.366708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 1.8244 0.2145 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2853 -126.4918 -131.7231 -2.5662 4.5795 -4.4839

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