GENERAL INFO

Title: 000208762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 4 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1411.01659703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3678 -1.0107 -1.0060 8.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3782 -178.5526 -192.5344 16.0965 -11.8319 0.8664

JOB |

Energies

Energy Value Units
SCF Done: -1411.01660825 Eh
Zero-point correction 0.461996 Eh
Thermal correction to Energy 0.491440 Eh
Thermal correction to Enthalpy 0.492384 Eh
Thermal correction to Gibbs Free Energy 0.398627 Eh
Sum of electronic and zero-point Energies -1410.554612 Eh
Sum of electronic and thermal Energies -1410.525168 Eh
Sum of electronic and thermal Enthalpies -1410.524224 Eh
Sum of electronic and thermal Free Energies -1410.617981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2173 0.7170 -2.0036 8.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0636 -177.5988 -189.0176 7.7257 5.4663 4.7555

Report data Creative Commons License
This HTML file Creative Commons License