GENERAL INFO

Title: 000288292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N6
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: -1108.35231497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -2.0140 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0098 -156.0046 -154.4518 -0.3184 -0.0041 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1108.35224415 Eh
Zero-point correction 0.494973 Eh
Thermal correction to Energy 0.522465 Eh
Thermal correction to Enthalpy 0.523409 Eh
Thermal correction to Gibbs Free Energy 0.436402 Eh
Sum of electronic and zero-point Energies -1107.857271 Eh
Sum of electronic and thermal Energies -1107.829779 Eh
Sum of electronic and thermal Enthalpies -1107.828835 Eh
Sum of electronic and thermal Free Energies -1107.915843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0011 2.0135 2.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7167 -155.2972 -154.2340 -2.8475 -0.0030 -0.0001

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