GENERAL INFO

Title: 000241225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O2
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: -1226.54247677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 0.5576 1.7196 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0845 -173.0947 -159.6347 4.0760 -0.4067 1.3986

JOB |

Energies

Energy Value Units
SCF Done: -1226.54236928 Eh
Zero-point correction 0.450653 Eh
Thermal correction to Energy 0.475911 Eh
Thermal correction to Enthalpy 0.476855 Eh
Thermal correction to Gibbs Free Energy 0.390790 Eh
Sum of electronic and zero-point Energies -1226.091716 Eh
Sum of electronic and thermal Energies -1226.066458 Eh
Sum of electronic and thermal Enthalpies -1226.065514 Eh
Sum of electronic and thermal Free Energies -1226.151579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 -1.8023 -0.1412 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2145 -159.9782 -172.8742 0.6172 4.5002 -1.8137

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