GENERAL INFO

Title: 000054096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -984.348472907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6108 1.4679 0.8962 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7041 -144.9445 -136.7052 4.2799 -2.8549 1.1228

JOB |

Energies

Energy Value Units
SCF Done: -984.348444473 Eh
Zero-point correction 0.455904 Eh
Thermal correction to Energy 0.479449 Eh
Thermal correction to Enthalpy 0.480394 Eh
Thermal correction to Gibbs Free Energy 0.402135 Eh
Sum of electronic and zero-point Energies -983.892541 Eh
Sum of electronic and thermal Energies -983.868995 Eh
Sum of electronic and thermal Enthalpies -983.868051 Eh
Sum of electronic and thermal Free Energies -983.946309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 1.5443 0.6178 1.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9760 -143.1207 -136.9609 3.9952 -3.8994 1.9966

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