GENERAL INFO

Title: 000126460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 3
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: -970.408185346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9064 -1.3553 1.2820 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4550 -130.7791 -118.6842 2.4849 7.4727 -3.4498

JOB |

Energies

Energy Value Units
SCF Done: -970.408167930 Eh
Zero-point correction 0.297363 Eh
Thermal correction to Energy 0.317203 Eh
Thermal correction to Enthalpy 0.318147 Eh
Thermal correction to Gibbs Free Energy 0.250727 Eh
Sum of electronic and zero-point Energies -970.110805 Eh
Sum of electronic and thermal Energies -970.090965 Eh
Sum of electronic and thermal Enthalpies -970.090021 Eh
Sum of electronic and thermal Free Energies -970.157441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 1.4001 -1.2274 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4161 -130.6147 -119.0422 -1.9861 -7.5542 -3.8778

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