GENERAL INFO

Title: 000033297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22004
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: -1224.65022241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7877 4.4522 -1.8777 6.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7847 -155.0272 -162.0196 3.6763 15.2554 5.3481

JOB |

Energies

Energy Value Units
SCF Done: -1224.65019788 Eh
Zero-point correction 0.432530 Eh
Thermal correction to Energy 0.459269 Eh
Thermal correction to Enthalpy 0.460213 Eh
Thermal correction to Gibbs Free Energy 0.372031 Eh
Sum of electronic and zero-point Energies -1224.217667 Eh
Sum of electronic and thermal Energies -1224.190929 Eh
Sum of electronic and thermal Enthalpies -1224.189985 Eh
Sum of electronic and thermal Free Energies -1224.278167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7926 -4.3319 2.1322 6.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6486 -153.8380 -162.5760 -3.3504 -15.1714 3.9342

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