GENERAL INFO

Title: 000031948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19950
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: -909.212788066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 0.4363 -0.9053 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5148 -137.6747 -135.8202 3.1957 -5.2319 -2.0415

JOB |

Energies

Energy Value Units
SCF Done: -909.212742062 Eh
Zero-point correction 0.452867 Eh
Thermal correction to Energy 0.475057 Eh
Thermal correction to Enthalpy 0.476001 Eh
Thermal correction to Gibbs Free Energy 0.400906 Eh
Sum of electronic and zero-point Energies -908.759875 Eh
Sum of electronic and thermal Energies -908.737686 Eh
Sum of electronic and thermal Enthalpies -908.736741 Eh
Sum of electronic and thermal Free Energies -908.811836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8847 0.3830 0.9526 1.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5204 -137.7825 -136.0556 -3.1579 -5.3116 1.9067

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