GENERAL INFO

Title: 000111072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 15 Cl 1 N 4
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: -1639.03868263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6678 3.9096 0.9775 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8543 -175.4808 -187.6263 -11.9134 -2.6854 3.1520

JOB |

Energies

Energy Value Units
SCF Done: -1639.03863733 Eh
Zero-point correction 0.330080 Eh
Thermal correction to Energy 0.353792 Eh
Thermal correction to Enthalpy 0.354736 Eh
Thermal correction to Gibbs Free Energy 0.273480 Eh
Sum of electronic and zero-point Energies -1638.708557 Eh
Sum of electronic and thermal Energies -1638.684846 Eh
Sum of electronic and thermal Enthalpies -1638.683902 Eh
Sum of electronic and thermal Free Energies -1638.765158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6390 -4.0561 0.0068 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0764 -174.7726 -188.3962 10.0518 0.0531 0.0517

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