GENERAL INFO

Title: 000064476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 4 N 1 O 2
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: -2738.86429260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 -0.0003 0.3961 1.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9176 -184.6524 -170.0700 -0.0151 -0.4488 0.0666

JOB |

Energies

Energy Value Units
SCF Done: -2738.86426421 Eh
Zero-point correction 0.293588 Eh
Thermal correction to Energy 0.313641 Eh
Thermal correction to Enthalpy 0.314585 Eh
Thermal correction to Gibbs Free Energy 0.244667 Eh
Sum of electronic and zero-point Energies -2738.570676 Eh
Sum of electronic and thermal Energies -2738.550624 Eh
Sum of electronic and thermal Enthalpies -2738.549679 Eh
Sum of electronic and thermal Free Energies -2738.619597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4916 -0.0003 0.4108 1.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9181 -184.6529 -170.1047 0.0085 -0.1620 0.0063

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