GENERAL INFO

Title: 000255966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156039
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: -817.984016742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4392 -1.8289 0.7688 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6689 -118.2541 -104.0753 -8.1709 -3.4353 3.4576

JOB |

Energies

Energy Value Units
SCF Done: -817.984028414 Eh
Zero-point correction 0.260227 Eh
Thermal correction to Energy 0.277673 Eh
Thermal correction to Enthalpy 0.278618 Eh
Thermal correction to Gibbs Free Energy 0.215521 Eh
Sum of electronic and zero-point Energies -817.723802 Eh
Sum of electronic and thermal Energies -817.706355 Eh
Sum of electronic and thermal Enthalpies -817.705411 Eh
Sum of electronic and thermal Free Energies -817.768507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4463 1.9534 0.2653 3.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5849 -118.8449 -104.5774 -7.5236 0.0757 -2.1801

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