GENERAL INFO

Title: 000179649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.149958164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5597 -4.5206 -1.0670 18.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8332 -110.6431 -112.1835 -11.6805 -2.7746 -1.3197

JOB |

Energies

Energy Value Units
SCF Done: -869.149902996 Eh
Zero-point correction 0.416799 Eh
Thermal correction to Energy 0.436512 Eh
Thermal correction to Enthalpy 0.437456 Eh
Thermal correction to Gibbs Free Energy 0.368888 Eh
Sum of electronic and zero-point Energies -868.733104 Eh
Sum of electronic and thermal Energies -868.713391 Eh
Sum of electronic and thermal Enthalpies -868.712447 Eh
Sum of electronic and thermal Free Energies -868.781015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2741 -4.4219 0.4226 16.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8329 -111.3689 -111.9006 10.1868 -0.5355 1.5453

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