GENERAL INFO

Title: 000060815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1262.93591733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7368 -3.3975 1.0770 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6216 -149.0538 -159.2218 4.4222 9.5895 6.5461

JOB |

Energies

Energy Value Units
SCF Done: -1262.93594038 Eh
Zero-point correction 0.452530 Eh
Thermal correction to Energy 0.481267 Eh
Thermal correction to Enthalpy 0.482211 Eh
Thermal correction to Gibbs Free Energy 0.389916 Eh
Sum of electronic and zero-point Energies -1262.483410 Eh
Sum of electronic and thermal Energies -1262.454674 Eh
Sum of electronic and thermal Enthalpies -1262.453729 Eh
Sum of electronic and thermal Free Energies -1262.546025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7945 3.3340 1.2250 3.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0039 -147.9833 -159.6521 5.0220 -9.2149 -6.1431

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