GENERAL INFO

Title: 000105224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -986.533167043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1958 1.9308 -0.4694 6.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5895 -155.0365 -145.0496 17.2237 -2.3347 8.0307

JOB |

Energies

Energy Value Units
SCF Done: -986.533167343 Eh
Zero-point correction 0.483101 Eh
Thermal correction to Energy 0.509659 Eh
Thermal correction to Enthalpy 0.510604 Eh
Thermal correction to Gibbs Free Energy 0.421215 Eh
Sum of electronic and zero-point Energies -986.050066 Eh
Sum of electronic and thermal Energies -986.023508 Eh
Sum of electronic and thermal Enthalpies -986.022564 Eh
Sum of electronic and thermal Free Energies -986.111953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1829 -1.9900 0.3818 6.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6991 -155.8547 -144.4753 -19.0537 1.5521 7.5899

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