GENERAL INFO

Title: 000096781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 1
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: -837.386622527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8718 -5.0149 0.4054 7.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3862 -102.0161 -113.3999 14.6359 -1.8196 -1.2367

JOB |

Energies

Energy Value Units
SCF Done: -837.386605878 Eh
Zero-point correction 0.303984 Eh
Thermal correction to Energy 0.321880 Eh
Thermal correction to Enthalpy 0.322824 Eh
Thermal correction to Gibbs Free Energy 0.256780 Eh
Sum of electronic and zero-point Energies -837.082622 Eh
Sum of electronic and thermal Energies -837.064726 Eh
Sum of electronic and thermal Enthalpies -837.063782 Eh
Sum of electronic and thermal Free Energies -837.129826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9645 4.8884 -0.5668 7.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4960 -102.2049 -113.4644 -15.9371 3.0094 -1.0380

Report data Creative Commons License
This HTML file Creative Commons License