GENERAL INFO

Title: 000155675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -950.647423418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9444 -5.9059 -0.1273 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2200 -115.5132 -119.6611 -9.0904 -0.0365 3.1181

JOB |

Energies

Energy Value Units
SCF Done: -950.647398445 Eh
Zero-point correction 0.314621 Eh
Thermal correction to Energy 0.333810 Eh
Thermal correction to Enthalpy 0.334754 Eh
Thermal correction to Gibbs Free Energy 0.266017 Eh
Sum of electronic and zero-point Energies -950.332777 Eh
Sum of electronic and thermal Energies -950.313588 Eh
Sum of electronic and thermal Enthalpies -950.312644 Eh
Sum of electronic and thermal Free Energies -950.381382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9854 -5.8804 0.3886 6.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8817 -115.2724 -120.1590 -8.1835 1.1648 3.1433

Report data Creative Commons License
This HTML file Creative Commons License