GENERAL INFO

Title: 000147437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1039.46812024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5393 0.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1799 -141.0801 -157.9306 0.9362 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1039.46812024 Eh
Zero-point correction 0.464878 Eh
Thermal correction to Energy 0.486432 Eh
Thermal correction to Enthalpy 0.487376 Eh
Thermal correction to Gibbs Free Energy 0.414316 Eh
Sum of electronic and zero-point Energies -1039.003242 Eh
Sum of electronic and thermal Energies -1038.981688 Eh
Sum of electronic and thermal Enthalpies -1038.980744 Eh
Sum of electronic and thermal Free Energies -1039.053804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5393 0.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1800 -141.0800 -157.9350 0.9375 0.0000 -0.0001

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