GENERAL INFO

Title: 000223741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5
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: -819.938203884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0237 -1.1994 -0.0689 3.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7945 -121.8096 -117.4231 -0.5413 -1.6170 0.5136

JOB |

Energies

Energy Value Units
SCF Done: -819.938201736 Eh
Zero-point correction 0.357666 Eh
Thermal correction to Energy 0.377539 Eh
Thermal correction to Enthalpy 0.378484 Eh
Thermal correction to Gibbs Free Energy 0.310172 Eh
Sum of electronic and zero-point Energies -819.580536 Eh
Sum of electronic and thermal Energies -819.560662 Eh
Sum of electronic and thermal Enthalpies -819.559718 Eh
Sum of electronic and thermal Free Energies -819.628029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0332 -1.1306 0.3312 3.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6554 -121.7233 -117.5719 -0.0907 -1.3149 0.7595

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