GENERAL INFO

Title: 000215934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127128
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: -780.989076223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5899 -3.0538 -0.0756 4.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2549 -101.9919 -112.2231 -9.0236 0.0042 -0.1708

JOB |

Energies

Energy Value Units
SCF Done: -780.989065716 Eh
Zero-point correction 0.263636 Eh
Thermal correction to Energy 0.280605 Eh
Thermal correction to Enthalpy 0.281549 Eh
Thermal correction to Gibbs Free Energy 0.217456 Eh
Sum of electronic and zero-point Energies -780.725430 Eh
Sum of electronic and thermal Energies -780.708461 Eh
Sum of electronic and thermal Enthalpies -780.707517 Eh
Sum of electronic and thermal Free Energies -780.771609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6284 3.0215 0.0123 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7989 -102.2835 -112.2079 8.4733 0.1628 -0.3141

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