GENERAL INFO

Title: 000029611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -875.383903535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1913 0.3248 0.7184 10.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1280 -119.9957 -105.6396 -0.0393 -0.7313 6.8208

JOB |

Energies

Energy Value Units
SCF Done: -875.383860249 Eh
Zero-point correction 0.305071 Eh
Thermal correction to Energy 0.324699 Eh
Thermal correction to Enthalpy 0.325643 Eh
Thermal correction to Gibbs Free Energy 0.255722 Eh
Sum of electronic and zero-point Energies -875.078789 Eh
Sum of electronic and thermal Energies -875.059161 Eh
Sum of electronic and thermal Enthalpies -875.058217 Eh
Sum of electronic and thermal Free Energies -875.128138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1983 0.6913 -0.0031 10.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8252 -102.9524 -122.7170 -0.5869 -0.0340 -0.0416

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