GENERAL INFO

Title: 000044685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.714370855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6232 -3.3299 4.9541 14.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7139 -119.0324 -137.2352 -3.2858 7.4686 0.6969

JOB |

Energies

Energy Value Units
SCF Done: -984.714297188 Eh
Zero-point correction 0.467568 Eh
Thermal correction to Energy 0.492346 Eh
Thermal correction to Enthalpy 0.493290 Eh
Thermal correction to Gibbs Free Energy 0.413552 Eh
Sum of electronic and zero-point Energies -984.246729 Eh
Sum of electronic and thermal Energies -984.221951 Eh
Sum of electronic and thermal Enthalpies -984.221007 Eh
Sum of electronic and thermal Free Energies -984.300745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4760 -4.2737 -4.3158 13.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4314 -117.8531 -137.6692 10.0620 0.1727 2.8679

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