GENERAL INFO

Title: 000260543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159469
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: -1969.15845345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5786 -1.5681 -7.2976 7.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5797 -152.5254 -151.1036 -20.8930 5.7062 11.4331

JOB |

Energies

Energy Value Units
SCF Done: -1969.15855187 Eh
Zero-point correction 0.290068 Eh
Thermal correction to Energy 0.313947 Eh
Thermal correction to Enthalpy 0.314891 Eh
Thermal correction to Gibbs Free Energy 0.234353 Eh
Sum of electronic and zero-point Energies -1968.868483 Eh
Sum of electronic and thermal Energies -1968.844605 Eh
Sum of electronic and thermal Enthalpies -1968.843660 Eh
Sum of electronic and thermal Free Energies -1968.924199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 3.3854 -6.8199 7.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0109 -137.1607 -157.0579 -13.9580 -14.2738 -9.6731

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