GENERAL INFO

Title: 000213311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32N2O2
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: -1192.08257730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2151 3.9397 -0.0428 5.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6992 -173.1740 -172.2027 -19.9380 -2.7873 4.6196

JOB |

Energies

Energy Value Units
SCF Done: -1192.08260030 Eh
Zero-point correction 0.510347 Eh
Thermal correction to Energy 0.538496 Eh
Thermal correction to Enthalpy 0.539440 Eh
Thermal correction to Gibbs Free Energy 0.446123 Eh
Sum of electronic and zero-point Energies -1191.572253 Eh
Sum of electronic and thermal Energies -1191.544104 Eh
Sum of electronic and thermal Enthalpies -1191.543160 Eh
Sum of electronic and thermal Free Energies -1191.636477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3806 3.7467 0.2484 5.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2941 -174.9681 -172.6074 18.5115 -2.0182 -4.2961

Report data Creative Commons License
This HTML file Creative Commons License