GENERAL INFO

Title: 000257435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31NO3
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: -1250.01307314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1917 5.1871 -1.3591 5.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9566 -170.4387 -172.9801 10.4370 -17.2567 8.7946

JOB |

Energies

Energy Value Units
SCF Done: -1250.01300211 Eh
Zero-point correction 0.502458 Eh
Thermal correction to Energy 0.530785 Eh
Thermal correction to Enthalpy 0.531729 Eh
Thermal correction to Gibbs Free Energy 0.442413 Eh
Sum of electronic and zero-point Energies -1249.510544 Eh
Sum of electronic and thermal Energies -1249.482218 Eh
Sum of electronic and thermal Enthalpies -1249.481273 Eh
Sum of electronic and thermal Free Energies -1249.570590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -5.3326 0.3434 5.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7660 -175.3938 -169.2227 -12.8220 15.2723 7.7942

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