GENERAL INFO

Title: 000017138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11931
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: -868.773174704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 0.2706 0.0029 0.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8529 -123.5031 -134.3131 0.6583 1.1612 -2.4174

JOB |

Energies

Energy Value Units
SCF Done: -868.773171077 Eh
Zero-point correction 0.406120 Eh
Thermal correction to Energy 0.424623 Eh
Thermal correction to Enthalpy 0.425567 Eh
Thermal correction to Gibbs Free Energy 0.357873 Eh
Sum of electronic and zero-point Energies -868.367051 Eh
Sum of electronic and thermal Energies -868.348548 Eh
Sum of electronic and thermal Enthalpies -868.347604 Eh
Sum of electronic and thermal Free Energies -868.415298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5495 0.2454 0.0273 0.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8135 -123.3081 -134.5833 0.7955 1.1921 -1.6595

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