GENERAL INFO

Title: 000022782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1077.89314851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 -1.2542 1.1130 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8605 -137.5762 -148.7696 -1.1598 4.5030 -18.0817

JOB |

Energies

Energy Value Units
SCF Done: -1077.89318515 Eh
Zero-point correction 0.473749 Eh
Thermal correction to Energy 0.499965 Eh
Thermal correction to Enthalpy 0.500909 Eh
Thermal correction to Gibbs Free Energy 0.417576 Eh
Sum of electronic and zero-point Energies -1077.419436 Eh
Sum of electronic and thermal Energies -1077.393220 Eh
Sum of electronic and thermal Enthalpies -1077.392276 Eh
Sum of electronic and thermal Free Energies -1077.475609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -1.6721 0.0145 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5842 -124.4281 -162.1882 0.0356 -0.1064 -0.0963

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