GENERAL INFO

Title: 000258738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O
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: -779.805332441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8187 6.1498 -0.1399 6.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0236 -91.8979 -111.0663 6.6837 0.6127 4.1450

JOB |

Energies

Energy Value Units
SCF Done: -779.805324357 Eh
Zero-point correction 0.243780 Eh
Thermal correction to Energy 0.259168 Eh
Thermal correction to Enthalpy 0.260112 Eh
Thermal correction to Gibbs Free Energy 0.201100 Eh
Sum of electronic and zero-point Energies -779.561545 Eh
Sum of electronic and thermal Energies -779.546157 Eh
Sum of electronic and thermal Enthalpies -779.545213 Eh
Sum of electronic and thermal Free Energies -779.604224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7014 6.1817 0.1993 6.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7925 -91.5163 -111.1177 -6.0334 0.1038 -3.8347

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