GENERAL INFO

Title: 000052353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -913.817103892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8687 1.0167 0.8079 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9848 -121.5396 -118.1039 -1.2376 0.8481 1.8677

JOB |

Energies

Energy Value Units
SCF Done: -913.817095784 Eh
Zero-point correction 0.331025 Eh
Thermal correction to Energy 0.350912 Eh
Thermal correction to Enthalpy 0.351857 Eh
Thermal correction to Gibbs Free Energy 0.281097 Eh
Sum of electronic and zero-point Energies -913.486071 Eh
Sum of electronic and thermal Energies -913.466183 Eh
Sum of electronic and thermal Enthalpies -913.465239 Eh
Sum of electronic and thermal Free Energies -913.535999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8742 0.9599 -0.8436 5.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4523 -121.6958 -117.9247 1.2345 0.7191 -1.7503

Report data Creative Commons License
This HTML file Creative Commons License