GENERAL INFO

Title: 000068874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 4
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: -1341.20074625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3826 2.1998 1.0907 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0928 -184.4196 -173.2448 46.0646 11.8563 4.5912

JOB |

Energies

Energy Value Units
SCF Done: -1341.20071223 Eh
Zero-point correction 0.495017 Eh
Thermal correction to Energy 0.525497 Eh
Thermal correction to Enthalpy 0.526441 Eh
Thermal correction to Gibbs Free Energy 0.428946 Eh
Sum of electronic and zero-point Energies -1340.705696 Eh
Sum of electronic and thermal Energies -1340.675215 Eh
Sum of electronic and thermal Enthalpies -1340.674271 Eh
Sum of electronic and thermal Free Energies -1340.771767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0217 -2.6465 0.7839 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3778 -195.3220 -175.1776 42.3849 -5.0815 -4.3595

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