GENERAL INFO

Title: 000201941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 N 4
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: -651.684531775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4314 -0.9202 0.4337 1.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9950 -90.0481 -96.5969 -37.2544 27.7774 1.0291

JOB |

Energies

Energy Value Units
SCF Done: -651.684430465 Eh
Zero-point correction 0.346005 Eh
Thermal correction to Energy 0.364710 Eh
Thermal correction to Enthalpy 0.365654 Eh
Thermal correction to Gibbs Free Energy 0.294216 Eh
Sum of electronic and zero-point Energies -651.338425 Eh
Sum of electronic and thermal Energies -651.319720 Eh
Sum of electronic and thermal Enthalpies -651.318776 Eh
Sum of electronic and thermal Free Energies -651.390214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4355 0.9919 0.1978 1.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8887 -93.6145 -93.2147 46.5344 0.9102 2.8422

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