GENERAL INFO

Title: 000286558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2
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: -654.088417500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 2.4421 0.1719 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0127 -92.2977 -100.6840 0.0724 0.0012 0.2945

JOB |

Energies

Energy Value Units
SCF Done: -654.088424343 Eh
Zero-point correction 0.313828 Eh
Thermal correction to Energy 0.328532 Eh
Thermal correction to Enthalpy 0.329476 Eh
Thermal correction to Gibbs Free Energy 0.271504 Eh
Sum of electronic and zero-point Energies -653.774596 Eh
Sum of electronic and thermal Energies -653.759893 Eh
Sum of electronic and thermal Enthalpies -653.758949 Eh
Sum of electronic and thermal Free Energies -653.816921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4447 0.1301 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0122 -92.6331 -100.6901 0.0000 -0.0005 -0.1569

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