GENERAL INFO

Title: 000095749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2
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: -1114.74632168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.5974 0.0096 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9289 -148.2390 -161.0616 0.0357 12.2718 -0.0439

JOB |

Energies

Energy Value Units
SCF Done: -1114.74633139 Eh
Zero-point correction 0.477834 Eh
Thermal correction to Energy 0.503215 Eh
Thermal correction to Enthalpy 0.504159 Eh
Thermal correction to Gibbs Free Energy 0.417083 Eh
Sum of electronic and zero-point Energies -1114.268497 Eh
Sum of electronic and thermal Energies -1114.243117 Eh
Sum of electronic and thermal Enthalpies -1114.242173 Eh
Sum of electronic and thermal Free Energies -1114.329249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.5974 0.0012 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7329 -148.2327 -161.2569 0.0156 -12.2454 0.0094

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