GENERAL INFO

Title: 000126229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -909.219642884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -0.7124 0.6247 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6031 -139.2029 -132.3924 -2.8643 1.9447 -3.2105

JOB |

Energies

Energy Value Units
SCF Done: -909.219551131 Eh
Zero-point correction 0.453523 Eh
Thermal correction to Energy 0.473816 Eh
Thermal correction to Enthalpy 0.474760 Eh
Thermal correction to Gibbs Free Energy 0.402203 Eh
Sum of electronic and zero-point Energies -908.766028 Eh
Sum of electronic and thermal Energies -908.745735 Eh
Sum of electronic and thermal Enthalpies -908.744791 Eh
Sum of electronic and thermal Free Energies -908.817348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.7913 0.5211 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6223 -138.2853 -133.3782 -3.0885 -1.5031 4.0044

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