GENERAL INFO

Title: 000099908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 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: -1762.12859838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4160 0.8658 0.8484 6.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2623 -157.1606 -140.8932 13.6160 2.2462 -3.1538

JOB |

Energies

Energy Value Units
SCF Done: -1762.12862136 Eh
Zero-point correction 0.312343 Eh
Thermal correction to Energy 0.334082 Eh
Thermal correction to Enthalpy 0.335026 Eh
Thermal correction to Gibbs Free Energy 0.257837 Eh
Sum of electronic and zero-point Energies -1761.816278 Eh
Sum of electronic and thermal Energies -1761.794539 Eh
Sum of electronic and thermal Enthalpies -1761.793595 Eh
Sum of electronic and thermal Free Energies -1761.870784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4562 -0.4810 0.8497 6.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9235 -155.5634 -140.8409 11.0899 -2.9518 2.7943

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