GENERAL INFO

Title: 000167140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103518
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: -1436.12235976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0353 -0.3981 1.7658 6.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2014 -179.9031 -170.5538 3.9831 -2.1741 -12.4829

JOB |

Energies

Energy Value Units
SCF Done: -1436.12242233 Eh
Zero-point correction 0.483434 Eh
Thermal correction to Energy 0.516279 Eh
Thermal correction to Enthalpy 0.517223 Eh
Thermal correction to Gibbs Free Energy 0.418098 Eh
Sum of electronic and zero-point Energies -1435.638988 Eh
Sum of electronic and thermal Energies -1435.606143 Eh
Sum of electronic and thermal Enthalpies -1435.605199 Eh
Sum of electronic and thermal Free Energies -1435.704324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1271 -0.2770 1.4452 6.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3956 -173.3337 -175.9961 3.7432 1.0760 -13.4331

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