GENERAL INFO

Title: 000078154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2
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: -655.276596490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1943 1.6315 1.0364 3.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0699 -96.1811 -98.6193 -1.9912 -2.6456 1.0600

JOB |

Energies

Energy Value Units
SCF Done: -655.276594254 Eh
Zero-point correction 0.335567 Eh
Thermal correction to Energy 0.350706 Eh
Thermal correction to Enthalpy 0.351650 Eh
Thermal correction to Gibbs Free Energy 0.293802 Eh
Sum of electronic and zero-point Energies -654.941027 Eh
Sum of electronic and thermal Energies -654.925888 Eh
Sum of electronic and thermal Enthalpies -654.924944 Eh
Sum of electronic and thermal Free Energies -654.982792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1717 1.6609 1.0586 3.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9652 -96.2789 -98.6689 -2.4355 -2.9182 0.9921

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