GENERAL INFO

Title: 000234041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O
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: -1114.54584450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0523 -3.0470 3.3500 4.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6808 -164.4846 -157.1381 0.2129 2.2585 -7.9232

JOB |

Energies

Energy Value Units
SCF Done: -1114.54588367 Eh
Zero-point correction 0.460612 Eh
Thermal correction to Energy 0.487226 Eh
Thermal correction to Enthalpy 0.488170 Eh
Thermal correction to Gibbs Free Energy 0.401456 Eh
Sum of electronic and zero-point Energies -1114.085271 Eh
Sum of electronic and thermal Energies -1114.058658 Eh
Sum of electronic and thermal Enthalpies -1114.057714 Eh
Sum of electronic and thermal Free Energies -1114.144428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 4.5281 0.0332 4.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6276 -153.6083 -169.1198 -0.0267 -0.0609 -3.4510

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