GENERAL INFO

Title: 000170596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 4 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: -1182.06848126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0329 -0.0432 3.3700 3.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3156 -134.8401 -152.9051 -6.1542 0.9690 3.1813

JOB |

Energies

Energy Value Units
SCF Done: -1182.06846340 Eh
Zero-point correction 0.436642 Eh
Thermal correction to Energy 0.464271 Eh
Thermal correction to Enthalpy 0.465216 Eh
Thermal correction to Gibbs Free Energy 0.375261 Eh
Sum of electronic and zero-point Energies -1181.631821 Eh
Sum of electronic and thermal Energies -1181.604192 Eh
Sum of electronic and thermal Enthalpies -1181.603248 Eh
Sum of electronic and thermal Free Energies -1181.693203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5139 0.8843 3.5235 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9861 -131.9390 -151.7217 -11.2132 -4.8816 -3.7685

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