GENERAL INFO

Title: 000005402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2805
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: -868.695630468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8088 0.5490 0.2705 1.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0953 -122.1680 -131.2704 -3.4689 -1.9833 4.0619

JOB |

Energies

Energy Value Units
SCF Done: -868.695623282 Eh
Zero-point correction 0.396446 Eh
Thermal correction to Energy 0.419167 Eh
Thermal correction to Enthalpy 0.420111 Eh
Thermal correction to Gibbs Free Energy 0.342104 Eh
Sum of electronic and zero-point Energies -868.299177 Eh
Sum of electronic and thermal Energies -868.276456 Eh
Sum of electronic and thermal Enthalpies -868.275512 Eh
Sum of electronic and thermal Free Energies -868.353519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -0.5698 0.2508 1.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2310 -122.2395 -131.3115 -3.4742 2.2293 -3.9431

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