GENERAL INFO

Title: 000159324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 Cl 2 N 4 O 1
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: -2254.50050480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7687 0.8842 4.9911 5.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5070 -206.0068 -216.0937 -12.1064 -9.4693 6.6967

JOB |

Energies

Energy Value Units
SCF Done: -2254.50046754 Eh
Zero-point correction 0.426539 Eh
Thermal correction to Energy 0.456427 Eh
Thermal correction to Enthalpy 0.457372 Eh
Thermal correction to Gibbs Free Energy 0.364274 Eh
Sum of electronic and zero-point Energies -2254.073929 Eh
Sum of electronic and thermal Energies -2254.044040 Eh
Sum of electronic and thermal Enthalpies -2254.043096 Eh
Sum of electronic and thermal Free Energies -2254.136194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2583 -1.8879 -4.9692 5.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7247 -199.5634 -216.2772 2.2735 5.3929 10.3703

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