GENERAL INFO

Title: 000022837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1001.78082436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1015 -0.9007 0.5521 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2459 -130.7800 -138.8575 -1.0404 3.4041 -17.6572

JOB |

Energies

Energy Value Units
SCF Done: -1001.78084678 Eh
Zero-point correction 0.463089 Eh
Thermal correction to Energy 0.488280 Eh
Thermal correction to Enthalpy 0.489224 Eh
Thermal correction to Gibbs Free Energy 0.406711 Eh
Sum of electronic and zero-point Energies -1001.317758 Eh
Sum of electronic and thermal Energies -1001.292567 Eh
Sum of electronic and thermal Enthalpies -1001.291623 Eh
Sum of electronic and thermal Free Energies -1001.374135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3605 -1.0101 0.1004 2.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1426 -117.0816 -152.5218 4.1134 -0.0451 3.9253

Report data Creative Commons License
This HTML file Creative Commons License