GENERAL INFO

Title: 000042551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 3 O 1
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: -1207.85412984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1807 -1.2806 2.4176 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8512 -156.0866 -176.2651 -3.6975 -11.6605 -4.4250

JOB |

Energies

Energy Value Units
SCF Done: -1207.85410567 Eh
Zero-point correction 0.485205 Eh
Thermal correction to Energy 0.510983 Eh
Thermal correction to Enthalpy 0.511927 Eh
Thermal correction to Gibbs Free Energy 0.426844 Eh
Sum of electronic and zero-point Energies -1207.368901 Eh
Sum of electronic and thermal Energies -1207.343123 Eh
Sum of electronic and thermal Enthalpies -1207.342178 Eh
Sum of electronic and thermal Free Energies -1207.427261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1470 -1.2226 2.4771 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1752 -156.4079 -176.4930 -3.6064 -11.8363 -4.8224

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