GENERAL INFO

Title: 000059232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 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: -869.979536911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2239 0.6591 -0.2433 0.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7002 -122.4447 -135.6703 -1.5196 -2.3154 -3.2141

JOB |

Energies

Energy Value Units
SCF Done: -869.979525016 Eh
Zero-point correction 0.425923 Eh
Thermal correction to Energy 0.446031 Eh
Thermal correction to Enthalpy 0.446976 Eh
Thermal correction to Gibbs Free Energy 0.375199 Eh
Sum of electronic and zero-point Energies -869.553602 Eh
Sum of electronic and thermal Energies -869.533494 Eh
Sum of electronic and thermal Enthalpies -869.532549 Eh
Sum of electronic and thermal Free Energies -869.604326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2139 0.6849 0.1697 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7590 -121.9145 -136.1752 1.1006 -2.5093 1.6624

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