GENERAL INFO

Title: 000271995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171619
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: -896.566202703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 0.9874 -1.0038 2.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1448 -116.2315 -115.5259 -4.0329 -6.4047 -0.7759

JOB |

Energies

Energy Value Units
SCF Done: -896.566177167 Eh
Zero-point correction 0.321486 Eh
Thermal correction to Energy 0.339484 Eh
Thermal correction to Enthalpy 0.340428 Eh
Thermal correction to Gibbs Free Energy 0.274243 Eh
Sum of electronic and zero-point Energies -896.244692 Eh
Sum of electronic and thermal Energies -896.226693 Eh
Sum of electronic and thermal Enthalpies -896.225749 Eh
Sum of electronic and thermal Free Energies -896.291934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3437 1.0821 1.0816 2.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5822 -115.9877 -115.9991 3.2140 -7.0472 0.5542

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