GENERAL INFO

Title: 000194943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1361.11905699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4973 -0.7169 -0.0952 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8037 -168.0099 -173.2600 11.7202 7.5632 1.5647

JOB |

Energies

Energy Value Units
SCF Done: -1361.11902907 Eh
Zero-point correction 0.480757 Eh
Thermal correction to Energy 0.511383 Eh
Thermal correction to Enthalpy 0.512328 Eh
Thermal correction to Gibbs Free Energy 0.413621 Eh
Sum of electronic and zero-point Energies -1360.638272 Eh
Sum of electronic and thermal Energies -1360.607646 Eh
Sum of electronic and thermal Enthalpies -1360.606701 Eh
Sum of electronic and thermal Free Energies -1360.705408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2184 1.1302 0.0523 1.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3195 -175.3157 -172.3791 12.9165 -6.9750 -0.1067

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