GENERAL INFO

Title: 000164305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 5 O 4
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: -1235.86794150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6417 -0.9010 -5.6761 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5847 -166.5252 -151.6022 -11.3504 -20.8228 2.6993

JOB |

Energies

Energy Value Units
SCF Done: -1235.86777286 Eh
Zero-point correction 0.418332 Eh
Thermal correction to Energy 0.442213 Eh
Thermal correction to Enthalpy 0.443157 Eh
Thermal correction to Gibbs Free Energy 0.361788 Eh
Sum of electronic and zero-point Energies -1235.449441 Eh
Sum of electronic and thermal Energies -1235.425560 Eh
Sum of electronic and thermal Enthalpies -1235.424616 Eh
Sum of electronic and thermal Free Energies -1235.505985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 -1.9386 5.4133 5.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1667 -165.3211 -153.0986 14.6243 -17.9987 -5.0106

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