GENERAL INFO

Title: 000152350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 3
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: -1128.46212577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4347 0.7209 -0.0882 4.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6659 -93.9927 -156.0593 -18.2921 2.6284 1.2473

JOB |

Energies

Energy Value Units
SCF Done: -1128.46212507 Eh
Zero-point correction 0.407317 Eh
Thermal correction to Energy 0.430377 Eh
Thermal correction to Enthalpy 0.431321 Eh
Thermal correction to Gibbs Free Energy 0.355317 Eh
Sum of electronic and zero-point Energies -1128.054808 Eh
Sum of electronic and thermal Energies -1128.031748 Eh
Sum of electronic and thermal Enthalpies -1128.030804 Eh
Sum of electronic and thermal Free Energies -1128.106808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4041 -0.2049 -0.0115 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1940 -96.6611 -156.0212 -16.2017 -2.0047 -2.3114

Report data Creative Commons License
This HTML file Creative Commons License