GENERAL INFO

Title: 000131782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1874.51630061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4478 -0.1358 -3.9227 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9537 -174.8731 -172.6116 6.1477 8.3132 -5.4319

JOB |

Energies

Energy Value Units
SCF Done: -1874.51628306 Eh
Zero-point correction 0.464994 Eh
Thermal correction to Energy 0.498178 Eh
Thermal correction to Enthalpy 0.499123 Eh
Thermal correction to Gibbs Free Energy 0.394975 Eh
Sum of electronic and zero-point Energies -1874.051289 Eh
Sum of electronic and thermal Energies -1874.018105 Eh
Sum of electronic and thermal Enthalpies -1874.017160 Eh
Sum of electronic and thermal Free Energies -1874.121308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7659 -4.2967 1.5953 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8238 -175.4170 -177.4943 15.9415 -0.1282 -0.3057

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