GENERAL INFO

Title: 000028764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 6
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: -1301.10256054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8390 -2.5925 2.6678 6.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1967 -151.0963 -155.7202 -0.4194 3.4990 2.1520

JOB |

Energies

Energy Value Units
SCF Done: -1301.10242103 Eh
Zero-point correction 0.472242 Eh
Thermal correction to Energy 0.500442 Eh
Thermal correction to Enthalpy 0.501386 Eh
Thermal correction to Gibbs Free Energy 0.411003 Eh
Sum of electronic and zero-point Energies -1300.630179 Eh
Sum of electronic and thermal Energies -1300.601979 Eh
Sum of electronic and thermal Enthalpies -1300.601035 Eh
Sum of electronic and thermal Free Energies -1300.691418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9348 0.6478 3.5072 6.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3567 -150.7054 -156.9565 1.9981 -3.6600 1.8475

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