GENERAL INFO

Title: 000277117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -856.004403859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9704 -1.7105 0.1044 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8294 -94.9888 -117.0742 -11.6187 0.2736 2.9793

JOB |

Energies

Energy Value Units
SCF Done: -856.004396378 Eh
Zero-point correction 0.266091 Eh
Thermal correction to Energy 0.283905 Eh
Thermal correction to Enthalpy 0.284850 Eh
Thermal correction to Gibbs Free Energy 0.217395 Eh
Sum of electronic and zero-point Energies -855.738306 Eh
Sum of electronic and thermal Energies -855.720491 Eh
Sum of electronic and thermal Enthalpies -855.719547 Eh
Sum of electronic and thermal Free Energies -855.787001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9523 1.7538 0.0610 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0591 -94.2877 -117.6530 -11.5025 0.0322 0.0958

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