GENERAL INFO

Title: 000083889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -906.841249701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4883 -0.4175 0.6361 1.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6816 -127.3292 -141.9847 0.1712 2.7549 1.1452

JOB |

Energies

Energy Value Units
SCF Done: -906.841256213 Eh
Zero-point correction 0.406300 Eh
Thermal correction to Energy 0.427874 Eh
Thermal correction to Enthalpy 0.428818 Eh
Thermal correction to Gibbs Free Energy 0.354747 Eh
Sum of electronic and zero-point Energies -906.434956 Eh
Sum of electronic and thermal Energies -906.413383 Eh
Sum of electronic and thermal Enthalpies -906.412438 Eh
Sum of electronic and thermal Free Energies -906.486510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 -0.2436 0.6477 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6749 -127.2039 -142.1470 0.4233 2.3892 -0.7023

Report data Creative Commons License
This HTML file Creative Commons License