GENERAL INFO

Title: 000146614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1436.12576198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0608 -3.3407 -0.9046 3.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6408 -169.9891 -177.7887 -4.5637 7.1787 -2.6829

JOB |

Energies

Energy Value Units
SCF Done: -1436.12578560 Eh
Zero-point correction 0.486760 Eh
Thermal correction to Energy 0.517240 Eh
Thermal correction to Enthalpy 0.518184 Eh
Thermal correction to Gibbs Free Energy 0.424064 Eh
Sum of electronic and zero-point Energies -1435.639026 Eh
Sum of electronic and thermal Energies -1435.608545 Eh
Sum of electronic and thermal Enthalpies -1435.607601 Eh
Sum of electronic and thermal Free Energies -1435.701721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9941 -3.2327 1.2916 3.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4132 -170.1656 -178.3236 5.3299 6.6278 1.6802

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