GENERAL INFO

Title: 000295325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O
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: -1338.50173669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3816 -2.8581 -0.2791 3.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7968 -124.6484 -143.3741 6.3111 0.6849 2.0477

JOB |

Energies

Energy Value Units
SCF Done: -1338.50180650 Eh
Zero-point correction 0.285281 Eh
Thermal correction to Energy 0.304379 Eh
Thermal correction to Enthalpy 0.305323 Eh
Thermal correction to Gibbs Free Energy 0.235680 Eh
Sum of electronic and zero-point Energies -1338.216526 Eh
Sum of electronic and thermal Energies -1338.197428 Eh
Sum of electronic and thermal Enthalpies -1338.196484 Eh
Sum of electronic and thermal Free Energies -1338.266127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2252 2.9944 -0.0184 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4708 -124.4215 -143.5970 -6.8993 0.0178 0.0273

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