GENERAL INFO

Title: 000271262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172188
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: -779.748861201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9553 -0.4772 0.5918 1.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9715 -107.4770 -98.5408 2.2623 1.5276 -6.0582

JOB |

Energies

Energy Value Units
SCF Done: -779.748867546 Eh
Zero-point correction 0.242615 Eh
Thermal correction to Energy 0.257777 Eh
Thermal correction to Enthalpy 0.258721 Eh
Thermal correction to Gibbs Free Energy 0.197450 Eh
Sum of electronic and zero-point Energies -779.506252 Eh
Sum of electronic and thermal Energies -779.491091 Eh
Sum of electronic and thermal Enthalpies -779.490146 Eh
Sum of electronic and thermal Free Energies -779.551418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0038 -0.6474 0.2505 1.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9756 -95.7417 -110.1958 0.5208 2.8113 -2.2747

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