GENERAL INFO

Title: 000052437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1299.69076595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4795 3.7566 -0.1923 3.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9556 -161.7554 -175.3538 -14.2816 -6.1168 0.7814

JOB |

Energies

Energy Value Units
SCF Done: -1299.69077070 Eh
Zero-point correction 0.432894 Eh
Thermal correction to Energy 0.462213 Eh
Thermal correction to Enthalpy 0.463157 Eh
Thermal correction to Gibbs Free Energy 0.369106 Eh
Sum of electronic and zero-point Energies -1299.257876 Eh
Sum of electronic and thermal Energies -1299.228558 Eh
Sum of electronic and thermal Enthalpies -1299.227613 Eh
Sum of electronic and thermal Free Energies -1299.321664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4427 -3.7169 -0.6081 3.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4430 -161.6790 -175.5202 14.8317 2.3806 2.3331

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