GENERAL INFO

Title: 000053406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1302.12506343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4563 -3.3203 2.0873 4.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4242 -163.2775 -164.9955 -5.2343 3.4914 9.8959

JOB |

Energies

Energy Value Units
SCF Done: -1302.12502366 Eh
Zero-point correction 0.481824 Eh
Thermal correction to Energy 0.511113 Eh
Thermal correction to Enthalpy 0.512057 Eh
Thermal correction to Gibbs Free Energy 0.420003 Eh
Sum of electronic and zero-point Energies -1301.643200 Eh
Sum of electronic and thermal Energies -1301.613911 Eh
Sum of electronic and thermal Enthalpies -1301.612967 Eh
Sum of electronic and thermal Free Energies -1301.705021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1927 -3.0375 -2.7175 4.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1845 -159.9768 -169.0939 3.3571 3.8201 -9.2832

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