GENERAL INFO

Title: 000213588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O2
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: -1245.02019767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3032 -1.2675 -3.7909 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7880 -165.4239 -170.1851 30.0116 -4.7702 7.6180

JOB |

Energies

Energy Value Units
SCF Done: -1245.02019018 Eh
Zero-point correction 0.483815 Eh
Thermal correction to Energy 0.511222 Eh
Thermal correction to Enthalpy 0.512166 Eh
Thermal correction to Gibbs Free Energy 0.421712 Eh
Sum of electronic and zero-point Energies -1244.536375 Eh
Sum of electronic and thermal Energies -1244.508968 Eh
Sum of electronic and thermal Enthalpies -1244.508024 Eh
Sum of electronic and thermal Free Energies -1244.598478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3091 -1.3279 3.7666 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1062 -165.9255 -170.4750 -29.7891 -5.3932 -7.4542

Report data Creative Commons License
This HTML file Creative Commons License