GENERAL INFO

Title: 000295321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O2
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: -1187.39308108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 -2.6432 3.4946 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0695 -160.1387 -154.9113 -0.0758 -0.1545 2.0779

JOB |

Energies

Energy Value Units
SCF Done: -1187.39300787 Eh
Zero-point correction 0.418917 Eh
Thermal correction to Energy 0.445469 Eh
Thermal correction to Enthalpy 0.446413 Eh
Thermal correction to Gibbs Free Energy 0.359042 Eh
Sum of electronic and zero-point Energies -1186.974090 Eh
Sum of electronic and thermal Energies -1186.947539 Eh
Sum of electronic and thermal Enthalpies -1186.946595 Eh
Sum of electronic and thermal Free Energies -1187.033966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -3.8851 -2.0260 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0772 -160.9707 -154.1039 -0.0009 -0.0745 0.8104

Report data Creative Commons License
This HTML file Creative Commons License