GENERAL INFO

Title: 000122185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 6 O 2
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: -1063.62812244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5552 -1.2394 -3.3023 6.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8264 -136.1968 -127.8365 19.4596 3.8756 8.0773

JOB |

Energies

Energy Value Units
SCF Done: -1063.62806127 Eh
Zero-point correction 0.390970 Eh
Thermal correction to Energy 0.415664 Eh
Thermal correction to Enthalpy 0.416608 Eh
Thermal correction to Gibbs Free Energy 0.331384 Eh
Sum of electronic and zero-point Energies -1063.237091 Eh
Sum of electronic and thermal Energies -1063.212397 Eh
Sum of electronic and thermal Enthalpies -1063.211453 Eh
Sum of electronic and thermal Free Energies -1063.296678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0417 2.7397 3.2209 6.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6826 -130.3541 -121.8404 -14.1128 13.0170 -4.3799

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