GENERAL INFO

Title: 000178874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1468.06779710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1952 -1.0888 -4.3636 5.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4221 -168.4789 -191.0654 -9.4909 13.1800 0.3839

JOB |

Energies

Energy Value Units
SCF Done: -1468.06779842 Eh
Zero-point correction 0.445253 Eh
Thermal correction to Energy 0.477406 Eh
Thermal correction to Enthalpy 0.478350 Eh
Thermal correction to Gibbs Free Energy 0.375813 Eh
Sum of electronic and zero-point Energies -1467.622545 Eh
Sum of electronic and thermal Energies -1467.590392 Eh
Sum of electronic and thermal Enthalpies -1467.589448 Eh
Sum of electronic and thermal Free Energies -1467.691986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2992 -1.2577 4.2632 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6000 -164.6688 -188.2038 3.3115 11.0464 0.7101

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