GENERAL INFO

Title: 000055269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1927.25660896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1815 -2.7469 2.8474 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9865 -208.5115 -210.5764 -11.0161 48.4992 3.0395

JOB |

Energies

Energy Value Units
SCF Done: -1927.25656406 Eh
Zero-point correction 0.424174 Eh
Thermal correction to Energy 0.455517 Eh
Thermal correction to Enthalpy 0.456462 Eh
Thermal correction to Gibbs Free Energy 0.355807 Eh
Sum of electronic and zero-point Energies -1926.832390 Eh
Sum of electronic and thermal Energies -1926.801047 Eh
Sum of electronic and thermal Enthalpies -1926.800102 Eh
Sum of electronic and thermal Free Energies -1926.900757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2365 3.3810 1.9393 5.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2218 -211.9649 -208.4491 50.8999 1.5488 -2.7738

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