GENERAL INFO

Title: 000047749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 6
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: -799.150559793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 -0.0234 0.0146 0.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8647 -96.4399 -112.8626 0.4041 -0.4086 -3.1536

JOB |

Energies

Energy Value Units
SCF Done: -799.150570179 Eh
Zero-point correction 0.362400 Eh
Thermal correction to Energy 0.383963 Eh
Thermal correction to Enthalpy 0.384907 Eh
Thermal correction to Gibbs Free Energy 0.310074 Eh
Sum of electronic and zero-point Energies -798.788170 Eh
Sum of electronic and thermal Energies -798.766608 Eh
Sum of electronic and thermal Enthalpies -798.765663 Eh
Sum of electronic and thermal Free Energies -798.840496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1255 0.0257 -0.0146 0.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8786 -96.4795 -112.8071 -0.3822 0.3267 -3.3039

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