GENERAL INFO

Title: 000257434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161859
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: -1249.98949380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2887 1.1936 -2.2554 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3435 -159.8763 -171.0562 -12.3150 -10.1712 1.0484

JOB |

Energies

Energy Value Units
SCF Done: -1249.98949198 Eh
Zero-point correction 0.501965 Eh
Thermal correction to Energy 0.530775 Eh
Thermal correction to Enthalpy 0.531719 Eh
Thermal correction to Gibbs Free Energy 0.441776 Eh
Sum of electronic and zero-point Energies -1249.487527 Eh
Sum of electronic and thermal Energies -1249.458717 Eh
Sum of electronic and thermal Enthalpies -1249.457773 Eh
Sum of electronic and thermal Free Energies -1249.547716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2676 1.2858 2.2166 2.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8580 -159.5986 -170.8212 11.7886 -11.0746 -1.8340

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