GENERAL INFO

Title: 000105069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 4 O 8
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1522.05160020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4292 3.0836 -3.5391 4.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1356 -142.0032 -162.9530 30.8226 5.8622 3.4142

JOB |

Energies

Energy Value Units
SCF Done: -1522.05158273 Eh
Zero-point correction 0.477628 Eh
Thermal correction to Energy 0.510764 Eh
Thermal correction to Enthalpy 0.511708 Eh
Thermal correction to Gibbs Free Energy 0.407513 Eh
Sum of electronic and zero-point Energies -1521.573955 Eh
Sum of electronic and thermal Energies -1521.540819 Eh
Sum of electronic and thermal Enthalpies -1521.539875 Eh
Sum of electronic and thermal Free Energies -1521.644070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7190 -3.8782 3.0039 4.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7926 -149.6742 -160.5209 -25.3281 -12.3551 5.8712

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