GENERAL INFO

Title: 000049815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -981.975902578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2595 0.7014 -2.9924 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6449 -127.2667 -145.3631 0.9780 0.3155 -3.1944

JOB |

Energies

Energy Value Units
SCF Done: -981.975861536 Eh
Zero-point correction 0.411918 Eh
Thermal correction to Energy 0.432913 Eh
Thermal correction to Enthalpy 0.433857 Eh
Thermal correction to Gibbs Free Energy 0.360807 Eh
Sum of electronic and zero-point Energies -981.563943 Eh
Sum of electronic and thermal Energies -981.542949 Eh
Sum of electronic and thermal Enthalpies -981.542004 Eh
Sum of electronic and thermal Free Energies -981.615055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9178 -1.4576 -2.8404 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3098 -127.2853 -145.9823 2.3702 -0.9804 -0.8503

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