GENERAL INFO

Title: 000292323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N4
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: -728.996882662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 1.2422 0.3563 1.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1615 -96.3908 -107.3266 0.9270 -0.0988 3.5067

JOB |

Energies

Energy Value Units
SCF Done: -728.996867054 Eh
Zero-point correction 0.381006 Eh
Thermal correction to Energy 0.401616 Eh
Thermal correction to Enthalpy 0.402560 Eh
Thermal correction to Gibbs Free Energy 0.327532 Eh
Sum of electronic and zero-point Energies -728.615861 Eh
Sum of electronic and thermal Energies -728.595251 Eh
Sum of electronic and thermal Enthalpies -728.594307 Eh
Sum of electronic and thermal Free Energies -728.669335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8959 -1.2029 0.4273 1.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5066 -96.8945 -106.8243 0.9938 -0.0110 -4.1815

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