GENERAL INFO

Title: 000218114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -818.060227071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1136 -2.4706 4.4729 6.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2095 -119.8537 -103.4221 5.7807 4.2397 6.2129

JOB |

Energies

Energy Value Units
SCF Done: -818.060233854 Eh
Zero-point correction 0.263268 Eh
Thermal correction to Energy 0.280025 Eh
Thermal correction to Enthalpy 0.280969 Eh
Thermal correction to Gibbs Free Energy 0.214496 Eh
Sum of electronic and zero-point Energies -817.796966 Eh
Sum of electronic and thermal Energies -817.780209 Eh
Sum of electronic and thermal Enthalpies -817.779264 Eh
Sum of electronic and thermal Free Energies -817.845738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3631 -4.0923 2.6917 6.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0694 -122.0302 -99.8716 4.0088 5.3080 -2.2313

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