GENERAL INFO

Title: 000049608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33230
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: -651.659075232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1321 -0.5756 -1.6809 2.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4309 -92.5442 -90.9610 -2.1469 11.0957 2.2115

JOB |

Energies

Energy Value Units
SCF Done: -651.659099891 Eh
Zero-point correction 0.349859 Eh
Thermal correction to Energy 0.367019 Eh
Thermal correction to Enthalpy 0.367963 Eh
Thermal correction to Gibbs Free Energy 0.304102 Eh
Sum of electronic and zero-point Energies -651.309240 Eh
Sum of electronic and thermal Energies -651.292081 Eh
Sum of electronic and thermal Enthalpies -651.291137 Eh
Sum of electronic and thermal Free Energies -651.354998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1881 0.1021 1.7052 2.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1146 -94.4581 -90.4717 4.6149 -9.0348 1.9347

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