GENERAL INFO

Title: 000148132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -925.265651540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2519 -1.6997 -0.5749 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2936 -133.3204 -141.8130 -1.7046 -2.0426 0.0468

JOB |

Energies

Energy Value Units
SCF Done: -925.265692512 Eh
Zero-point correction 0.444826 Eh
Thermal correction to Energy 0.465273 Eh
Thermal correction to Enthalpy 0.466217 Eh
Thermal correction to Gibbs Free Energy 0.395670 Eh
Sum of electronic and zero-point Energies -924.820866 Eh
Sum of electronic and thermal Energies -924.800419 Eh
Sum of electronic and thermal Enthalpies -924.799475 Eh
Sum of electronic and thermal Free Energies -924.870023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2492 -1.6850 0.6266 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1418 -133.5817 -141.8188 1.7221 -2.1448 -0.2433

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