GENERAL INFO

Title: 000210528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 2
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: -1182.50546185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8455 1.5202 -0.9226 3.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1571 -162.2091 -161.8999 -1.7215 -2.4202 4.1179

JOB |

Energies

Energy Value Units
SCF Done: -1182.50545750 Eh
Zero-point correction 0.415826 Eh
Thermal correction to Energy 0.439616 Eh
Thermal correction to Enthalpy 0.440561 Eh
Thermal correction to Gibbs Free Energy 0.359389 Eh
Sum of electronic and zero-point Energies -1182.089632 Eh
Sum of electronic and thermal Energies -1182.065841 Eh
Sum of electronic and thermal Enthalpies -1182.064897 Eh
Sum of electronic and thermal Free Energies -1182.146069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3349 -0.2940 0.2313 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0931 -162.8788 -157.3273 -6.7221 3.7526 -1.2390

Report data Creative Commons License
This HTML file Creative Commons License