GENERAL INFO

Title: 000268494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2
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: -886.010997809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8312 -0.2696 -0.1535 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2661 -137.9824 -121.6712 -3.8622 3.8615 1.4104

JOB |

Energies

Energy Value Units
SCF Done: -886.011100748 Eh
Zero-point correction 0.413193 Eh
Thermal correction to Energy 0.434638 Eh
Thermal correction to Enthalpy 0.435582 Eh
Thermal correction to Gibbs Free Energy 0.361588 Eh
Sum of electronic and zero-point Energies -885.597908 Eh
Sum of electronic and thermal Energies -885.576463 Eh
Sum of electronic and thermal Enthalpies -885.575519 Eh
Sum of electronic and thermal Free Energies -885.649512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8464 0.1454 0.1341 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5296 -122.6187 -136.0302 5.4048 -6.2814 3.9203

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