GENERAL INFO

Title: 000073043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -948.131009029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0602 -0.0156 0.5372 1.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6238 -128.3899 -118.2253 2.5735 -6.3459 -0.5389

JOB |

Energies

Energy Value Units
SCF Done: -948.130973327 Eh
Zero-point correction 0.349471 Eh
Thermal correction to Energy 0.370263 Eh
Thermal correction to Enthalpy 0.371207 Eh
Thermal correction to Gibbs Free Energy 0.296218 Eh
Sum of electronic and zero-point Energies -947.781502 Eh
Sum of electronic and thermal Energies -947.760710 Eh
Sum of electronic and thermal Enthalpies -947.759766 Eh
Sum of electronic and thermal Free Energies -947.834755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0634 -0.0831 0.5245 1.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7686 -127.8407 -118.5785 4.3325 -5.9319 -2.2121

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