GENERAL INFO

Title: 000150203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -908.042816529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3190 -0.2061 0.6951 0.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5410 -131.3271 -137.5154 -2.6653 -2.1294 -3.6963

JOB |

Energies

Energy Value Units
SCF Done: -908.042818577 Eh
Zero-point correction 0.430045 Eh
Thermal correction to Energy 0.451013 Eh
Thermal correction to Enthalpy 0.451957 Eh
Thermal correction to Gibbs Free Energy 0.379027 Eh
Sum of electronic and zero-point Energies -907.612774 Eh
Sum of electronic and thermal Energies -907.591806 Eh
Sum of electronic and thermal Enthalpies -907.590861 Eh
Sum of electronic and thermal Free Energies -907.663792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2930 -0.2426 -0.6949 0.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8148 -130.8202 -137.7602 2.7399 -2.2633 3.3953

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