GENERAL INFO

Title: 000152507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98706
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: -856.026415403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4959 1.3370 -0.1276 2.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2130 -95.0784 -117.6495 -5.7156 -2.1749 -0.5969

JOB |

Energies

Energy Value Units
SCF Done: -856.026406443 Eh
Zero-point correction 0.266215 Eh
Thermal correction to Energy 0.284112 Eh
Thermal correction to Enthalpy 0.285056 Eh
Thermal correction to Gibbs Free Energy 0.219490 Eh
Sum of electronic and zero-point Energies -855.760191 Eh
Sum of electronic and thermal Energies -855.742295 Eh
Sum of electronic and thermal Enthalpies -855.741351 Eh
Sum of electronic and thermal Free Energies -855.806917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5326 1.2726 0.0046 2.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7395 -94.6333 -117.7546 6.6309 -0.0215 0.0434

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