GENERAL INFO

Title: 000049403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -868.754184066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1703 0.3063 0.4172 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9598 -122.4382 -134.7343 -2.2366 8.2968 -4.2238

JOB |

Energies

Energy Value Units
SCF Done: -868.754192219 Eh
Zero-point correction 0.400546 Eh
Thermal correction to Energy 0.421506 Eh
Thermal correction to Enthalpy 0.422450 Eh
Thermal correction to Gibbs Free Energy 0.349327 Eh
Sum of electronic and zero-point Energies -868.353647 Eh
Sum of electronic and thermal Energies -868.332686 Eh
Sum of electronic and thermal Enthalpies -868.331742 Eh
Sum of electronic and thermal Free Energies -868.404865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 0.3388 -0.4050 0.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3562 -123.2142 -134.5916 2.0104 8.6762 3.5770

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