GENERAL INFO

Title: 000131670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 5 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: -1540.62274625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2828 4.8597 2.3518 6.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2973 -202.9688 -197.5841 -20.4724 -6.8138 0.3289

JOB |

Energies

Energy Value Units
SCF Done: -1540.62273902 Eh
Zero-point correction 0.477724 Eh
Thermal correction to Energy 0.510079 Eh
Thermal correction to Enthalpy 0.511023 Eh
Thermal correction to Gibbs Free Energy 0.410377 Eh
Sum of electronic and zero-point Energies -1540.145015 Eh
Sum of electronic and thermal Energies -1540.112660 Eh
Sum of electronic and thermal Enthalpies -1540.111716 Eh
Sum of electronic and thermal Free Energies -1540.212362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3034 -5.0321 1.9210 6.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2368 -202.4594 -197.6374 -20.2237 7.0899 -0.9383

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