GENERAL INFO

Title: 000215680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32N2
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: -1041.78259535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9141 0.2443 0.1899 0.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4801 -151.8562 -151.5856 -0.9958 1.1451 -1.0954

JOB |

Energies

Energy Value Units
SCF Done: -1041.78256541 Eh
Zero-point correction 0.505738 Eh
Thermal correction to Energy 0.529454 Eh
Thermal correction to Enthalpy 0.530398 Eh
Thermal correction to Gibbs Free Energy 0.449584 Eh
Sum of electronic and zero-point Energies -1041.276828 Eh
Sum of electronic and thermal Energies -1041.253112 Eh
Sum of electronic and thermal Enthalpies -1041.252168 Eh
Sum of electronic and thermal Free Energies -1041.332982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9083 -0.2524 0.2057 0.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7782 -151.8867 -151.6068 -0.9473 -1.2322 1.0801

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