GENERAL INFO

Title: 000088959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56165
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: -1182.55056546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2200 -2.1303 -0.2944 2.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1827 -151.5552 -165.2647 6.2862 -3.8401 5.5175

JOB |

Energies

Energy Value Units
SCF Done: -1182.55042242 Eh
Zero-point correction 0.415961 Eh
Thermal correction to Energy 0.439257 Eh
Thermal correction to Enthalpy 0.440201 Eh
Thermal correction to Gibbs Free Energy 0.361236 Eh
Sum of electronic and zero-point Energies -1182.134461 Eh
Sum of electronic and thermal Energies -1182.111165 Eh
Sum of electronic and thermal Enthalpies -1182.110221 Eh
Sum of electronic and thermal Free Energies -1182.189186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0473 2.2388 0.0287 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5978 -151.0433 -166.5528 -4.3903 3.1347 4.3877

Report data Creative Commons License
This HTML file Creative Commons License