GENERAL INFO

Title: 000057901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 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: -1358.62913528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5116 1.3498 3.5158 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2854 -171.7652 -169.9998 10.3960 9.9442 -2.2944

JOB |

Energies

Energy Value Units
SCF Done: -1358.62916706 Eh
Zero-point correction 0.437204 Eh
Thermal correction to Energy 0.465316 Eh
Thermal correction to Enthalpy 0.466260 Eh
Thermal correction to Gibbs Free Energy 0.376431 Eh
Sum of electronic and zero-point Energies -1358.191963 Eh
Sum of electronic and thermal Energies -1358.163851 Eh
Sum of electronic and thermal Enthalpies -1358.162907 Eh
Sum of electronic and thermal Free Energies -1358.252736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5254 3.0543 2.2005 3.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5812 -173.8261 -168.1608 13.4334 2.6932 0.5738

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