GENERAL INFO

Title: 000213556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N6
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: -758.732385799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2989 0.8171 -0.0548 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3844 -88.5287 -105.0673 1.0159 2.1560 -1.6198

JOB |

Energies

Energy Value Units
SCF Done: -758.732364996 Eh
Zero-point correction 0.317391 Eh
Thermal correction to Energy 0.334458 Eh
Thermal correction to Enthalpy 0.335402 Eh
Thermal correction to Gibbs Free Energy 0.270892 Eh
Sum of electronic and zero-point Energies -758.414974 Eh
Sum of electronic and thermal Energies -758.397907 Eh
Sum of electronic and thermal Enthalpies -758.396963 Eh
Sum of electronic and thermal Free Energies -758.461473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 -0.8314 -0.0551 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3168 -88.7604 -105.0485 1.1120 -2.1460 1.7149

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