GENERAL INFO

Title: 000187297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1390.16776351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9030 -3.3756 -0.5973 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4282 -144.6979 -167.7136 8.3255 16.6499 6.8812

JOB |

Energies

Energy Value Units
SCF Done: -1390.16763476 Eh
Zero-point correction 0.434236 Eh
Thermal correction to Energy 0.462398 Eh
Thermal correction to Enthalpy 0.463342 Eh
Thermal correction to Gibbs Free Energy 0.375631 Eh
Sum of electronic and zero-point Energies -1389.733399 Eh
Sum of electronic and thermal Energies -1389.705237 Eh
Sum of electronic and thermal Enthalpies -1389.704293 Eh
Sum of electronic and thermal Free Energies -1389.792004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7816 -4.0339 0.8624 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1991 -158.8688 -170.3226 24.0330 8.1296 -11.4963

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