GENERAL INFO

Title: 000028867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 Cl 1 N 2 O 6
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: -1984.11468845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -1.2745 -1.1278 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2398 -178.0978 -215.8339 4.4605 7.8293 2.1792

JOB |

Energies

Energy Value Units
SCF Done: -1984.11463590 Eh
Zero-point correction 0.408461 Eh
Thermal correction to Energy 0.440176 Eh
Thermal correction to Enthalpy 0.441121 Eh
Thermal correction to Gibbs Free Energy 0.341925 Eh
Sum of electronic and zero-point Energies -1983.706175 Eh
Sum of electronic and thermal Energies -1983.674459 Eh
Sum of electronic and thermal Enthalpies -1983.673515 Eh
Sum of electronic and thermal Free Energies -1983.772711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4003 -1.3704 -1.0107 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6907 -178.5767 -215.1099 4.3938 9.4830 -1.5361

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