GENERAL INFO

Title: 000157958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 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: -1433.74168519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0448 -1.8963 -0.6692 4.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6658 -189.5089 -168.6230 12.9337 2.0286 -9.0055

JOB |

Energies

Energy Value Units
SCF Done: -1433.74170256 Eh
Zero-point correction 0.436336 Eh
Thermal correction to Energy 0.467188 Eh
Thermal correction to Enthalpy 0.468132 Eh
Thermal correction to Gibbs Free Energy 0.372601 Eh
Sum of electronic and zero-point Energies -1433.305367 Eh
Sum of electronic and thermal Energies -1433.274515 Eh
Sum of electronic and thermal Enthalpies -1433.273570 Eh
Sum of electronic and thermal Free Energies -1433.369101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7318 -2.1625 -1.3461 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8438 -186.2114 -174.5461 6.3571 1.7749 -13.8283

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