GENERAL INFO

Title: 000244360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3O2
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: -1242.61173074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3213 1.7683 -3.0677 3.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8281 -161.0855 -168.0830 -2.1773 1.8798 4.8537

JOB |

Energies

Energy Value Units
SCF Done: -1242.61171233 Eh
Zero-point correction 0.438440 Eh
Thermal correction to Energy 0.464201 Eh
Thermal correction to Enthalpy 0.465145 Eh
Thermal correction to Gibbs Free Energy 0.380433 Eh
Sum of electronic and zero-point Energies -1242.173272 Eh
Sum of electronic and thermal Energies -1242.147511 Eh
Sum of electronic and thermal Enthalpies -1242.146567 Eh
Sum of electronic and thermal Free Energies -1242.231279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3195 1.2344 -3.3178 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8902 -159.6365 -169.5974 -1.7049 2.1188 3.5308

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