GENERAL INFO

Title: 000267121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28N2O2
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: -1227.79999626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5655 3.0799 0.9586 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7414 -163.5777 -164.5288 4.3539 -10.3098 7.6262

JOB |

Energies

Energy Value Units
SCF Done: -1227.80004064 Eh
Zero-point correction 0.469225 Eh
Thermal correction to Energy 0.497924 Eh
Thermal correction to Enthalpy 0.498868 Eh
Thermal correction to Gibbs Free Energy 0.410007 Eh
Sum of electronic and zero-point Energies -1227.330816 Eh
Sum of electronic and thermal Energies -1227.302117 Eh
Sum of electronic and thermal Enthalpies -1227.301173 Eh
Sum of electronic and thermal Free Energies -1227.390033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 -2.8766 -0.5111 4.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7934 -161.1932 -167.2263 -4.4107 10.0911 6.6377

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