GENERAL INFO

Title: 000063623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 Cl 1 N 4 O 3
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: -1941.73894184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4767 -1.4672 1.3223 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0136 -210.1182 -197.4678 -10.3107 6.9804 7.9745

JOB |

Energies

Energy Value Units
SCF Done: -1941.73890005 Eh
Zero-point correction 0.374620 Eh
Thermal correction to Energy 0.403127 Eh
Thermal correction to Enthalpy 0.404071 Eh
Thermal correction to Gibbs Free Energy 0.311435 Eh
Sum of electronic and zero-point Energies -1941.364280 Eh
Sum of electronic and thermal Energies -1941.335773 Eh
Sum of electronic and thermal Enthalpies -1941.334829 Eh
Sum of electronic and thermal Free Energies -1941.427465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4529 -0.7463 -1.8598 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2273 -201.7309 -205.5147 7.7781 9.7080 -9.3554

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