GENERAL INFO

Title: 000124183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1224.60858834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -6.9045 0.0018 6.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9477 -170.6515 -161.7791 -0.0019 1.8126 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1224.60859755 Eh
Zero-point correction 0.432274 Eh
Thermal correction to Energy 0.459362 Eh
Thermal correction to Enthalpy 0.460306 Eh
Thermal correction to Gibbs Free Energy 0.372171 Eh
Sum of electronic and zero-point Energies -1224.176323 Eh
Sum of electronic and thermal Energies -1224.149236 Eh
Sum of electronic and thermal Enthalpies -1224.148292 Eh
Sum of electronic and thermal Free Energies -1224.236426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.9044 -0.0002 6.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0209 -173.0632 -161.7044 -0.0002 2.6038 0.0000

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