GENERAL INFO

Title: 000264597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl2NO4
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: -1969.08522966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 1.1658 1.1472 3.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8971 -151.8659 -157.2047 -0.8878 5.5555 1.6129

JOB |

Energies

Energy Value Units
SCF Done: -1969.08522045 Eh
Zero-point correction 0.287813 Eh
Thermal correction to Energy 0.312334 Eh
Thermal correction to Enthalpy 0.313279 Eh
Thermal correction to Gibbs Free Energy 0.230255 Eh
Sum of electronic and zero-point Energies -1968.797407 Eh
Sum of electronic and thermal Energies -1968.772886 Eh
Sum of electronic and thermal Enthalpies -1968.771942 Eh
Sum of electronic and thermal Free Energies -1968.854965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4882 1.5773 -0.5959 3.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7967 -151.0421 -158.3031 1.2634 7.4840 -0.3121

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