GENERAL INFO

Title: 000267492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165130
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: -856.030878192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3653 4.3231 0.3147 5.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9343 -106.7812 -117.6914 -13.7864 -0.5917 0.6669

JOB |

Energies

Energy Value Units
SCF Done: -856.030879157 Eh
Zero-point correction 0.266041 Eh
Thermal correction to Energy 0.284091 Eh
Thermal correction to Enthalpy 0.285035 Eh
Thermal correction to Gibbs Free Energy 0.217703 Eh
Sum of electronic and zero-point Energies -855.764838 Eh
Sum of electronic and thermal Energies -855.746789 Eh
Sum of electronic and thermal Enthalpies -855.745844 Eh
Sum of electronic and thermal Free Energies -855.813177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3383 -4.3553 -0.0070 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5438 -106.8187 -117.7334 -13.9088 -0.0939 -0.0319

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