GENERAL INFO

Title: 000152070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 5 O 3
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: -1045.40912010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 2.2389 0.6157 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8776 -131.0179 -130.1723 6.3940 -8.4264 -0.9516

JOB |

Energies

Energy Value Units
SCF Done: -1045.40910320 Eh
Zero-point correction 0.370982 Eh
Thermal correction to Energy 0.395106 Eh
Thermal correction to Enthalpy 0.396051 Eh
Thermal correction to Gibbs Free Energy 0.315291 Eh
Sum of electronic and zero-point Energies -1045.038122 Eh
Sum of electronic and thermal Energies -1045.013997 Eh
Sum of electronic and thermal Enthalpies -1045.013053 Eh
Sum of electronic and thermal Free Energies -1045.093812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7081 2.1165 -1.0080 2.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0466 -130.6100 -129.9944 -7.7575 -6.7245 1.4970

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