GENERAL INFO

Title: 000297261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N2
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: -620.777829542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5281 -0.7824 -0.1947 1.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8714 -98.2259 -95.3195 -1.4660 0.8221 1.4794

JOB |

Energies

Energy Value Units
SCF Done: -620.777819871 Eh
Zero-point correction 0.392505 Eh
Thermal correction to Energy 0.410168 Eh
Thermal correction to Enthalpy 0.411112 Eh
Thermal correction to Gibbs Free Energy 0.347485 Eh
Sum of electronic and zero-point Energies -620.385315 Eh
Sum of electronic and thermal Energies -620.367652 Eh
Sum of electronic and thermal Enthalpies -620.366708 Eh
Sum of electronic and thermal Free Energies -620.430335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5089 -0.8268 0.1577 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8295 -98.0625 -95.4176 1.5511 0.9437 -1.5190

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