GENERAL INFO

Title: 000055266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 Cl 1 N 3 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: -1887.97191895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8834 -4.8318 0.1380 6.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4524 -199.0192 -200.4876 12.0465 5.0945 5.4906

JOB |

Energies

Energy Value Units
SCF Done: -1887.97191241 Eh
Zero-point correction 0.396452 Eh
Thermal correction to Energy 0.426061 Eh
Thermal correction to Enthalpy 0.427005 Eh
Thermal correction to Gibbs Free Energy 0.330304 Eh
Sum of electronic and zero-point Energies -1887.575461 Eh
Sum of electronic and thermal Energies -1887.545851 Eh
Sum of electronic and thermal Enthalpies -1887.544907 Eh
Sum of electronic and thermal Free Energies -1887.641609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7735 4.9120 -0.2757 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1190 -200.6053 -200.8440 -9.8193 -5.9033 5.5001

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