GENERAL INFO

Title: 000239117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H32N2
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: -1117.91513228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1292 0.9680 -1.2702 2.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8582 -135.1783 -161.3731 8.6613 3.2814 -1.2819

JOB |

Energies

Energy Value Units
SCF Done: -1117.91499793 Eh
Zero-point correction 0.510509 Eh
Thermal correction to Energy 0.539578 Eh
Thermal correction to Enthalpy 0.540522 Eh
Thermal correction to Gibbs Free Energy 0.446349 Eh
Sum of electronic and zero-point Energies -1117.404489 Eh
Sum of electronic and thermal Energies -1117.375420 Eh
Sum of electronic and thermal Enthalpies -1117.374476 Eh
Sum of electronic and thermal Free Energies -1117.468649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1905 -2.0130 1.2708 2.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7241 -147.3658 -161.4747 -9.0378 -2.2372 -2.6426

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