GENERAL INFO

Title: 000271808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O
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: -1151.46292375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9687 -4.4713 -4.3079 6.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9810 -176.9291 -150.5727 0.5142 1.8413 -1.8502

JOB |

Energies

Energy Value Units
SCF Done: -1151.46304018 Eh
Zero-point correction 0.446668 Eh
Thermal correction to Energy 0.471454 Eh
Thermal correction to Enthalpy 0.472398 Eh
Thermal correction to Gibbs Free Energy 0.391115 Eh
Sum of electronic and zero-point Energies -1151.016372 Eh
Sum of electronic and thermal Energies -1150.991586 Eh
Sum of electronic and thermal Enthalpies -1150.990642 Eh
Sum of electronic and thermal Free Energies -1151.071925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2913 4.7912 4.3761 6.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2337 -175.7257 -150.6501 -4.2935 -1.6631 -1.6587

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