GENERAL INFO

Title: 000004854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4658
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: -906.818566273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 0.1514 -1.2490 1.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7977 -130.3644 -134.2113 -0.0397 3.5393 -1.1624

JOB |

Energies

Energy Value Units
SCF Done: -906.818543589 Eh
Zero-point correction 0.408201 Eh
Thermal correction to Energy 0.428805 Eh
Thermal correction to Enthalpy 0.429749 Eh
Thermal correction to Gibbs Free Energy 0.359544 Eh
Sum of electronic and zero-point Energies -906.410343 Eh
Sum of electronic and thermal Energies -906.389739 Eh
Sum of electronic and thermal Enthalpies -906.388795 Eh
Sum of electronic and thermal Free Energies -906.459000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1315 0.1694 1.2442 1.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0346 -130.3681 -134.1037 0.1054 3.9170 0.7599

Report data Creative Commons License
This HTML file Creative Commons License