GENERAL INFO

Title: 000050204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 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: -1986.35536290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4231 1.9957 -1.4335 4.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4248 -213.1613 -207.2176 -23.8737 11.7035 -12.6477

JOB |

Energies

Energy Value Units
SCF Done: -1986.35540727 Eh
Zero-point correction 0.438877 Eh
Thermal correction to Energy 0.471615 Eh
Thermal correction to Enthalpy 0.472559 Eh
Thermal correction to Gibbs Free Energy 0.368905 Eh
Sum of electronic and zero-point Energies -1985.916530 Eh
Sum of electronic and thermal Energies -1985.883793 Eh
Sum of electronic and thermal Enthalpies -1985.882848 Eh
Sum of electronic and thermal Free Energies -1985.986502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2227 -1.0767 -2.4933 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1058 -211.3336 -204.5818 6.4963 26.9574 12.6365

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