GENERAL INFO

Title: 000209681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 32 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: -1117.89398613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3469 0.7050 -1.5267 2.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2204 -161.7614 -163.0679 1.0234 -2.3332 4.0714

JOB |

Energies

Energy Value Units
SCF Done: -1117.89396862 Eh
Zero-point correction 0.513007 Eh
Thermal correction to Energy 0.540346 Eh
Thermal correction to Enthalpy 0.541291 Eh
Thermal correction to Gibbs Free Energy 0.449129 Eh
Sum of electronic and zero-point Energies -1117.380961 Eh
Sum of electronic and thermal Energies -1117.353622 Eh
Sum of electronic and thermal Enthalpies -1117.352678 Eh
Sum of electronic and thermal Free Energies -1117.444839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2956 -0.6353 1.6006 2.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7130 -158.0408 -167.0009 -0.7459 2.2641 1.4253

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