GENERAL INFO

Title: 000295734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2
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: -895.374314727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3604 2.4529 0.0898 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1780 -109.8448 -120.2951 -11.1255 -2.1829 2.2066

JOB |

Energies

Energy Value Units
SCF Done: -895.374300287 Eh
Zero-point correction 0.294952 Eh
Thermal correction to Energy 0.314199 Eh
Thermal correction to Enthalpy 0.315144 Eh
Thermal correction to Gibbs Free Energy 0.245834 Eh
Sum of electronic and zero-point Energies -895.079349 Eh
Sum of electronic and thermal Energies -895.060101 Eh
Sum of electronic and thermal Enthalpies -895.059157 Eh
Sum of electronic and thermal Free Energies -895.128466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5804 -2.3176 0.0800 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4317 -111.7377 -120.5703 10.2218 0.4803 0.6105

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