GENERAL INFO

Title: 000029820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -945.067602280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6213 0.5053 0.5409 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9379 -133.5739 -136.1388 -11.8127 4.4116 3.8606

JOB |

Energies

Energy Value Units
SCF Done: -945.067608697 Eh
Zero-point correction 0.426202 Eh
Thermal correction to Energy 0.449150 Eh
Thermal correction to Enthalpy 0.450094 Eh
Thermal correction to Gibbs Free Energy 0.370432 Eh
Sum of electronic and zero-point Energies -944.641407 Eh
Sum of electronic and thermal Energies -944.618459 Eh
Sum of electronic and thermal Enthalpies -944.617515 Eh
Sum of electronic and thermal Free Energies -944.697177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6127 0.5237 0.5494 1.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1289 -133.8115 -136.0788 -11.8247 4.5276 3.8037

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