GENERAL INFO

Title: 000080545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 2
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: -856.024299761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6426 -0.8528 0.1905 2.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5647 -94.4467 -117.5223 -4.4235 2.0259 -1.8859

JOB |

Energies

Energy Value Units
SCF Done: -856.024300311 Eh
Zero-point correction 0.266407 Eh
Thermal correction to Energy 0.284300 Eh
Thermal correction to Enthalpy 0.285245 Eh
Thermal correction to Gibbs Free Energy 0.219821 Eh
Sum of electronic and zero-point Energies -855.757894 Eh
Sum of electronic and thermal Energies -855.740000 Eh
Sum of electronic and thermal Enthalpies -855.739056 Eh
Sum of electronic and thermal Free Energies -855.804480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6148 -0.9529 0.0022 2.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1628 -93.8351 -117.7536 -4.9261 -0.0151 0.0272

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