GENERAL INFO

Title: 000093589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 Cl 1 N 2 O 5
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: -1830.56187562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6591 2.5965 -1.3059 5.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0606 -185.8639 -194.4743 4.1137 -19.5302 -6.5763

JOB |

Energies

Energy Value Units
SCF Done: -1830.56184592 Eh
Zero-point correction 0.352466 Eh
Thermal correction to Energy 0.378384 Eh
Thermal correction to Enthalpy 0.379328 Eh
Thermal correction to Gibbs Free Energy 0.292983 Eh
Sum of electronic and zero-point Energies -1830.209380 Eh
Sum of electronic and thermal Energies -1830.183462 Eh
Sum of electronic and thermal Enthalpies -1830.182518 Eh
Sum of electronic and thermal Free Energies -1830.268863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4803 -2.5491 -1.8909 5.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9986 -189.1972 -191.0037 0.1602 18.0276 9.6553

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