GENERAL INFO

Title: 000217139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O2
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: -896.552551923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9051 -1.3767 -3.4254 6.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5889 -125.6508 -120.6106 -6.6271 5.2373 1.4717

JOB |

Energies

Energy Value Units
SCF Done: -896.552554756 Eh
Zero-point correction 0.323120 Eh
Thermal correction to Energy 0.340667 Eh
Thermal correction to Enthalpy 0.341611 Eh
Thermal correction to Gibbs Free Energy 0.275955 Eh
Sum of electronic and zero-point Energies -896.229434 Eh
Sum of electronic and thermal Energies -896.211888 Eh
Sum of electronic and thermal Enthalpies -896.210943 Eh
Sum of electronic and thermal Free Energies -896.276600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8693 -1.1758 3.5491 6.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1572 -125.2205 -120.5715 8.0042 4.9333 -0.9661

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