GENERAL INFO

Title: 000083824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55264
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: -1224.68814707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7198 0.9280 -1.3079 1.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8737 -146.6971 -162.8317 0.1639 4.6350 12.0224

JOB |

Energies

Energy Value Units
SCF Done: -1224.68813392 Eh
Zero-point correction 0.438602 Eh
Thermal correction to Energy 0.462697 Eh
Thermal correction to Enthalpy 0.463641 Eh
Thermal correction to Gibbs Free Energy 0.384177 Eh
Sum of electronic and zero-point Energies -1224.249532 Eh
Sum of electronic and thermal Energies -1224.225437 Eh
Sum of electronic and thermal Enthalpies -1224.224493 Eh
Sum of electronic and thermal Free Energies -1224.303957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7041 0.7714 1.4132 1.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5960 -143.9624 -165.5345 -1.0440 5.0256 -9.4367

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