GENERAL INFO

Title: 000272017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H29N3O2
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: -1321.15360412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4173 -0.3575 -0.4483 2.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0400 -157.4835 -195.8311 -10.1887 -1.8869 3.0908

JOB |

Energies

Energy Value Units
SCF Done: -1321.15357860 Eh
Zero-point correction 0.496212 Eh
Thermal correction to Energy 0.523696 Eh
Thermal correction to Enthalpy 0.524640 Eh
Thermal correction to Gibbs Free Energy 0.436001 Eh
Sum of electronic and zero-point Energies -1320.657367 Eh
Sum of electronic and thermal Energies -1320.629883 Eh
Sum of electronic and thermal Enthalpies -1320.628939 Eh
Sum of electronic and thermal Free Energies -1320.717578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3906 0.5505 0.3913 2.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8943 -159.6713 -194.1952 10.7770 -1.9307 -8.2658

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