GENERAL INFO

Title: 000289710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.823947076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6614 -0.0873 0.0047 8.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2534 -81.9552 -93.1668 0.4228 -0.0430 -3.2434

JOB |

Energies

Energy Value Units
SCF Done: -614.823952564 Eh
Zero-point correction 0.281124 Eh
Thermal correction to Energy 0.297051 Eh
Thermal correction to Enthalpy 0.297995 Eh
Thermal correction to Gibbs Free Energy 0.236795 Eh
Sum of electronic and zero-point Energies -614.542829 Eh
Sum of electronic and thermal Energies -614.526901 Eh
Sum of electronic and thermal Enthalpies -614.525957 Eh
Sum of electronic and thermal Free Energies -614.587158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6618 -0.0020 0.0018 8.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2946 -81.8813 -93.2362 0.0032 -0.0184 -3.1205

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