GENERAL INFO

Title: 000058972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 1
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: -742.880309618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1431 0.5621 0.7065 2.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2838 -90.6426 -104.5734 -14.5485 -5.3852 3.5256

JOB |

Energies

Energy Value Units
SCF Done: -742.880330596 Eh
Zero-point correction 0.260760 Eh
Thermal correction to Energy 0.275846 Eh
Thermal correction to Enthalpy 0.276791 Eh
Thermal correction to Gibbs Free Energy 0.215023 Eh
Sum of electronic and zero-point Energies -742.619571 Eh
Sum of electronic and thermal Energies -742.604484 Eh
Sum of electronic and thermal Enthalpies -742.603540 Eh
Sum of electronic and thermal Free Energies -742.665307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1714 -0.4643 -0.6912 2.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7552 -91.8578 -104.4921 14.0600 5.6935 3.6041

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