GENERAL INFO

Title: 000063625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41541
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: -1941.73613303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6928 -4.2534 -0.5593 4.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8917 -229.5431 -193.2186 -3.3541 0.0518 -12.7585

JOB |

Energies

Energy Value Units
SCF Done: -1941.73613192 Eh
Zero-point correction 0.374856 Eh
Thermal correction to Energy 0.403315 Eh
Thermal correction to Enthalpy 0.404259 Eh
Thermal correction to Gibbs Free Energy 0.311422 Eh
Sum of electronic and zero-point Energies -1941.361275 Eh
Sum of electronic and thermal Energies -1941.332817 Eh
Sum of electronic and thermal Enthalpies -1941.331872 Eh
Sum of electronic and thermal Free Energies -1941.424710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9993 -3.8691 -1.7052 4.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7044 -216.8528 -202.9123 -6.9662 -1.9409 -20.1844

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