GENERAL INFO

Title: 000226006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.986653449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0755 -2.8744 0.6956 6.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6127 -93.2866 -106.3522 20.3934 -1.9265 -4.6908

JOB |

Energies

Energy Value Units
SCF Done: -780.986629947 Eh
Zero-point correction 0.264214 Eh
Thermal correction to Energy 0.281424 Eh
Thermal correction to Enthalpy 0.282368 Eh
Thermal correction to Gibbs Free Energy 0.219167 Eh
Sum of electronic and zero-point Energies -780.722415 Eh
Sum of electronic and thermal Energies -780.705206 Eh
Sum of electronic and thermal Enthalpies -780.704262 Eh
Sum of electronic and thermal Free Energies -780.767463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9848 -3.1279 -0.2348 6.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4314 -93.2208 -107.3767 -19.8860 0.5160 3.0682

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