GENERAL INFO

Title: 000279511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24Cl2N4
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: -2180.52120113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1058 0.7769 0.2250 4.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7966 -192.4903 -207.0510 3.2838 -0.3390 -4.8654

JOB |

Energies

Energy Value Units
SCF Done: -2180.52121417 Eh
Zero-point correction 0.443315 Eh
Thermal correction to Energy 0.472880 Eh
Thermal correction to Enthalpy 0.473824 Eh
Thermal correction to Gibbs Free Energy 0.379925 Eh
Sum of electronic and zero-point Energies -2180.077899 Eh
Sum of electronic and thermal Energies -2180.048334 Eh
Sum of electronic and thermal Enthalpies -2180.047390 Eh
Sum of electronic and thermal Free Energies -2180.141290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1036 0.7689 -0.2833 4.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2703 -192.3869 -206.9536 -4.1167 -0.7974 4.8862

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