GENERAL INFO

Title: 000042402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -922.874119164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1338 -0.4654 0.6692 1.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2064 -130.7490 -134.6088 -6.7598 6.4395 -1.0391

JOB |

Energies

Energy Value Units
SCF Done: -922.874030703 Eh
Zero-point correction 0.396369 Eh
Thermal correction to Energy 0.417391 Eh
Thermal correction to Enthalpy 0.418335 Eh
Thermal correction to Gibbs Free Energy 0.345618 Eh
Sum of electronic and zero-point Energies -922.477662 Eh
Sum of electronic and thermal Energies -922.456640 Eh
Sum of electronic and thermal Enthalpies -922.455696 Eh
Sum of electronic and thermal Free Energies -922.528412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1688 0.4450 0.6212 1.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6654 -129.6067 -134.6520 -7.4596 -5.9120 1.1613

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