GENERAL INFO

Title: 000252830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N4O2
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: -838.735247475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.5127 -1.5077 2.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6669 -104.7534 -111.0459 -0.0147 0.0000 -3.5565

JOB |

Energies

Energy Value Units
SCF Done: -838.735251707 Eh
Zero-point correction 0.335170 Eh
Thermal correction to Energy 0.355076 Eh
Thermal correction to Enthalpy 0.356021 Eh
Thermal correction to Gibbs Free Energy 0.282860 Eh
Sum of electronic and zero-point Energies -838.400082 Eh
Sum of electronic and thermal Energies -838.380175 Eh
Sum of electronic and thermal Enthalpies -838.379231 Eh
Sum of electronic and thermal Free Energies -838.452392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.5029 1.5173 2.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6669 -104.3216 -111.2477 0.0011 -0.0037 -3.3981

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