GENERAL INFO

Title: 000262083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27N5
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: -1240.90549690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5188 3.4369 -0.3724 7.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2228 -166.7030 -184.4105 -11.5458 0.3998 1.8677

JOB |

Energies

Energy Value Units
SCF Done: -1240.90548626 Eh
Zero-point correction 0.466374 Eh
Thermal correction to Energy 0.492116 Eh
Thermal correction to Enthalpy 0.493060 Eh
Thermal correction to Gibbs Free Energy 0.409427 Eh
Sum of electronic and zero-point Energies -1240.439112 Eh
Sum of electronic and thermal Energies -1240.413370 Eh
Sum of electronic and thermal Enthalpies -1240.412426 Eh
Sum of electronic and thermal Free Energies -1240.496059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5821 3.1639 1.0513 7.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4560 -165.8969 -184.6159 13.3691 1.7263 0.8512

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