GENERAL INFO

Title: 000263861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167357
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: -856.018086532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1615 0.5999 -0.0324 1.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5234 -97.2049 -114.4839 2.0036 2.5351 0.8174

JOB |

Energies

Energy Value Units
SCF Done: -856.018088657 Eh
Zero-point correction 0.265895 Eh
Thermal correction to Energy 0.283782 Eh
Thermal correction to Enthalpy 0.284726 Eh
Thermal correction to Gibbs Free Energy 0.218614 Eh
Sum of electronic and zero-point Energies -855.752194 Eh
Sum of electronic and thermal Energies -855.734307 Eh
Sum of electronic and thermal Enthalpies -855.733363 Eh
Sum of electronic and thermal Free Energies -855.799474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 0.5763 0.0103 1.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9100 -97.2827 -114.3180 -1.9279 2.7104 -1.7592

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