GENERAL INFO

Title: 000170726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1298.63649338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6989 -1.2672 -1.6415 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7683 -172.8833 -167.6519 17.2281 23.4060 1.3677

JOB |

Energies

Energy Value Units
SCF Done: -1298.63648513 Eh
Zero-point correction 0.414885 Eh
Thermal correction to Energy 0.443245 Eh
Thermal correction to Enthalpy 0.444190 Eh
Thermal correction to Gibbs Free Energy 0.348379 Eh
Sum of electronic and zero-point Energies -1298.221601 Eh
Sum of electronic and thermal Energies -1298.193240 Eh
Sum of electronic and thermal Enthalpies -1298.192295 Eh
Sum of electronic and thermal Free Energies -1298.288106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6793 1.3765 -1.5853 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4026 -173.5225 -167.6572 17.6933 -23.3146 -1.1101

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