GENERAL INFO

Title: 000113717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -924.057722077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1466 1.5997 -0.3600 2.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8396 -127.5637 -141.2149 2.1802 5.4817 4.5158

JOB |

Energies

Energy Value Units
SCF Done: -924.057669766 Eh
Zero-point correction 0.421605 Eh
Thermal correction to Energy 0.440903 Eh
Thermal correction to Enthalpy 0.441847 Eh
Thermal correction to Gibbs Free Energy 0.371515 Eh
Sum of electronic and zero-point Energies -923.636064 Eh
Sum of electronic and thermal Energies -923.616767 Eh
Sum of electronic and thermal Enthalpies -923.615822 Eh
Sum of electronic and thermal Free Energies -923.686154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 -1.5598 0.4718 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9841 -127.1949 -141.6895 -2.4042 -5.2360 3.7467

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