GENERAL INFO

Title: 000171071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 4 O 1
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: -802.888875205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 0.8671 1.1751 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2276 -102.8973 -110.0076 -16.6905 1.4734 5.2264

JOB |

Energies

Energy Value Units
SCF Done: -802.888803397 Eh
Zero-point correction 0.363311 Eh
Thermal correction to Energy 0.384235 Eh
Thermal correction to Enthalpy 0.385179 Eh
Thermal correction to Gibbs Free Energy 0.309510 Eh
Sum of electronic and zero-point Energies -802.525493 Eh
Sum of electronic and thermal Energies -802.504569 Eh
Sum of electronic and thermal Enthalpies -802.503625 Eh
Sum of electronic and thermal Free Energies -802.579293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7695 1.3870 -0.4652 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8943 -100.2264 -112.5373 13.3542 10.6719 1.6277

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