GENERAL INFO

Title: 000184484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -869.908888555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5082 0.8561 -0.1670 1.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1579 -127.5507 -134.8258 -0.0728 0.0868 -4.7578

JOB |

Energies

Energy Value Units
SCF Done: -869.908917327 Eh
Zero-point correction 0.419673 Eh
Thermal correction to Energy 0.443050 Eh
Thermal correction to Enthalpy 0.443995 Eh
Thermal correction to Gibbs Free Energy 0.363506 Eh
Sum of electronic and zero-point Energies -869.489244 Eh
Sum of electronic and thermal Energies -869.465867 Eh
Sum of electronic and thermal Enthalpies -869.464923 Eh
Sum of electronic and thermal Free Energies -869.545412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4755 -0.8878 -0.0761 1.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3867 -126.8186 -135.7165 -0.0264 -0.3422 3.9098

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