GENERAL INFO

Title: 000146197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 3 O 3
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: -1543.97259518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 -2.2404 -2.3525 3.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1346 -148.9964 -155.8822 24.2637 9.8123 -2.4953

JOB |

Energies

Energy Value Units
SCF Done: -1543.97257485 Eh
Zero-point correction 0.308943 Eh
Thermal correction to Energy 0.330600 Eh
Thermal correction to Enthalpy 0.331544 Eh
Thermal correction to Gibbs Free Energy 0.256083 Eh
Sum of electronic and zero-point Energies -1543.663632 Eh
Sum of electronic and thermal Energies -1543.641975 Eh
Sum of electronic and thermal Enthalpies -1543.641031 Eh
Sum of electronic and thermal Free Energies -1543.716492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 2.0457 -2.5081 3.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0053 -145.4100 -156.5960 23.5661 -10.5900 1.5778

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