GENERAL INFO

Title: 000239145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2
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: -1189.68055373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1682 -4.0527 -0.0473 4.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8328 -151.0057 -168.1314 -6.7964 -0.2480 -1.8628

JOB |

Energies

Energy Value Units
SCF Done: -1189.68059745 Eh
Zero-point correction 0.459969 Eh
Thermal correction to Energy 0.488357 Eh
Thermal correction to Enthalpy 0.489302 Eh
Thermal correction to Gibbs Free Energy 0.396515 Eh
Sum of electronic and zero-point Energies -1189.220628 Eh
Sum of electronic and thermal Energies -1189.192240 Eh
Sum of electronic and thermal Enthalpies -1189.191296 Eh
Sum of electronic and thermal Free Energies -1189.284082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8346 -1.2959 -0.2708 4.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2177 -147.6383 -167.2683 -5.4713 -2.3838 -2.1701

Report data Creative Commons License
This HTML file Creative Commons License