GENERAL INFO

Title: 000160020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -886.032685181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1207 -0.6175 -0.5809 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5539 -120.8620 -133.6700 4.6365 0.8570 0.5581

JOB |

Energies

Energy Value Units
SCF Done: -886.032689947 Eh
Zero-point correction 0.419258 Eh
Thermal correction to Energy 0.437737 Eh
Thermal correction to Enthalpy 0.438681 Eh
Thermal correction to Gibbs Free Energy 0.372930 Eh
Sum of electronic and zero-point Energies -885.613432 Eh
Sum of electronic and thermal Energies -885.594953 Eh
Sum of electronic and thermal Enthalpies -885.594009 Eh
Sum of electronic and thermal Free Energies -885.659760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1257 -0.6021 0.5876 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3809 -120.9002 -133.6591 -4.7668 0.9403 -0.7238

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