GENERAL INFO

Title: 000123985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 5 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: -1236.12266668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3116 -1.1666 -1.7416 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0013 -132.4812 -162.7181 1.1004 9.8051 -9.6290

JOB |

Energies

Energy Value Units
SCF Done: -1236.12268277 Eh
Zero-point correction 0.428023 Eh
Thermal correction to Energy 0.456908 Eh
Thermal correction to Enthalpy 0.457852 Eh
Thermal correction to Gibbs Free Energy 0.364474 Eh
Sum of electronic and zero-point Energies -1235.694659 Eh
Sum of electronic and thermal Energies -1235.665775 Eh
Sum of electronic and thermal Enthalpies -1235.664831 Eh
Sum of electronic and thermal Free Energies -1235.758209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8872 -1.9985 1.4770 3.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8030 -133.7620 -159.8412 0.5854 9.0783 14.1431

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