GENERAL INFO

Title: 000058862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 1 O 3
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: -1250.00881261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2129 0.2621 2.1708 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2314 -171.4560 -168.6660 4.3198 -0.4631 0.6925

JOB |

Energies

Energy Value Units
SCF Done: -1250.00864811 Eh
Zero-point correction 0.506379 Eh
Thermal correction to Energy 0.531585 Eh
Thermal correction to Enthalpy 0.532529 Eh
Thermal correction to Gibbs Free Energy 0.448325 Eh
Sum of electronic and zero-point Energies -1249.502269 Eh
Sum of electronic and thermal Energies -1249.477063 Eh
Sum of electronic and thermal Enthalpies -1249.476119 Eh
Sum of electronic and thermal Free Energies -1249.560323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2208 1.4661 -1.6055 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6362 -169.5781 -170.4443 -3.4604 -2.6079 -1.4185

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