GENERAL INFO

Title: 000075932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47814
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: -1117.93024714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 -3.1504 -0.0131 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4734 -149.1038 -166.9090 0.4116 -17.5143 -0.4300

JOB |

Energies

Energy Value Units
SCF Done: -1117.93020969 Eh
Zero-point correction 0.510465 Eh
Thermal correction to Energy 0.539085 Eh
Thermal correction to Enthalpy 0.540029 Eh
Thermal correction to Gibbs Free Energy 0.449903 Eh
Sum of electronic and zero-point Energies -1117.419745 Eh
Sum of electronic and thermal Energies -1117.391125 Eh
Sum of electronic and thermal Enthalpies -1117.390181 Eh
Sum of electronic and thermal Free Energies -1117.480307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 3.1510 -0.0015 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4321 -149.2490 -167.9426 0.0125 16.3428 -0.0022

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