GENERAL INFO

Title: 000034055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -832.288509325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5848 0.0628 -0.0677 12.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9370 -103.1860 -110.6555 -1.9130 -0.3504 2.2102

JOB |

Energies

Energy Value Units
SCF Done: -832.288478603 Eh
Zero-point correction 0.431613 Eh
Thermal correction to Energy 0.453135 Eh
Thermal correction to Enthalpy 0.454079 Eh
Thermal correction to Gibbs Free Energy 0.377047 Eh
Sum of electronic and zero-point Energies -831.856866 Eh
Sum of electronic and thermal Energies -831.835344 Eh
Sum of electronic and thermal Enthalpies -831.834399 Eh
Sum of electronic and thermal Free Energies -831.911432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3348 -0.9693 -0.3404 11.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5378 -102.3544 -110.8925 -4.5605 -0.9454 -1.5968

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