GENERAL INFO

Title: 000269145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO3
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: -1433.50535139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 -6.8906 0.2659 6.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8572 -140.8993 -140.7982 35.2078 0.7945 4.1042

JOB |

Energies

Energy Value Units
SCF Done: -1433.50534299 Eh
Zero-point correction 0.276236 Eh
Thermal correction to Energy 0.296442 Eh
Thermal correction to Enthalpy 0.297387 Eh
Thermal correction to Gibbs Free Energy 0.225041 Eh
Sum of electronic and zero-point Energies -1433.229107 Eh
Sum of electronic and thermal Energies -1433.208901 Eh
Sum of electronic and thermal Enthalpies -1433.207956 Eh
Sum of electronic and thermal Free Energies -1433.280302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 6.8629 0.2330 6.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8693 -140.9824 -140.7627 36.6481 -0.7655 -4.1470

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