GENERAL INFO

Title: 000273998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.859848625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8237 0.3375 0.0608 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8225 -95.9584 -112.4825 -4.6197 0.0915 0.7150

JOB |

Energies

Energy Value Units
SCF Done: -780.859841683 Eh
Zero-point correction 0.260873 Eh
Thermal correction to Energy 0.278022 Eh
Thermal correction to Enthalpy 0.278966 Eh
Thermal correction to Gibbs Free Energy 0.213631 Eh
Sum of electronic and zero-point Energies -780.598969 Eh
Sum of electronic and thermal Energies -780.581820 Eh
Sum of electronic and thermal Enthalpies -780.580876 Eh
Sum of electronic and thermal Free Energies -780.646211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8225 -0.3579 0.0274 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0825 -95.9434 -112.5145 -4.3619 -0.0591 -0.0123

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