GENERAL INFO

Title: 000087187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 16 Cl 1 N 5 O 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: -2223.36891097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.6957 0.0036 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1902 -270.5901 -242.9302 0.0005 -10.7090 0.0217

JOB |

Energies

Energy Value Units
SCF Done: -2223.36890870 Eh
Zero-point correction 0.401418 Eh
Thermal correction to Energy 0.432238 Eh
Thermal correction to Enthalpy 0.433182 Eh
Thermal correction to Gibbs Free Energy 0.336849 Eh
Sum of electronic and zero-point Energies -2222.967490 Eh
Sum of electronic and thermal Energies -2222.936671 Eh
Sum of electronic and thermal Enthalpies -2222.935727 Eh
Sum of electronic and thermal Free Energies -2223.032059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6957 -0.0031 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1121 -269.6557 -243.0086 -0.0064 -10.4317 -0.0146

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