GENERAL INFO

Title: 000286272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N7O
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: -1194.79195049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2131 4.6314 -2.1385 5.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6131 -141.0143 -156.5200 4.4813 16.7135 -6.3444

JOB |

Energies

Energy Value Units
SCF Done: -1194.79193425 Eh
Zero-point correction 0.403070 Eh
Thermal correction to Energy 0.427985 Eh
Thermal correction to Enthalpy 0.428930 Eh
Thermal correction to Gibbs Free Energy 0.347054 Eh
Sum of electronic and zero-point Energies -1194.388864 Eh
Sum of electronic and thermal Energies -1194.363949 Eh
Sum of electronic and thermal Enthalpies -1194.363005 Eh
Sum of electronic and thermal Free Energies -1194.444880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2533 4.5589 -2.2843 5.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7489 -141.5601 -157.1925 4.5716 16.3954 -6.6892

Report data Creative Commons License
This HTML file Creative Commons License