GENERAL INFO

Title: 000268076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164699
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: -896.497752768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3281 4.1388 2.5953 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8370 -124.3465 -114.4750 -7.0740 0.8786 7.7517

JOB |

Energies

Energy Value Units
SCF Done: -896.497650273 Eh
Zero-point correction 0.317574 Eh
Thermal correction to Energy 0.337175 Eh
Thermal correction to Enthalpy 0.338119 Eh
Thermal correction to Gibbs Free Energy 0.267891 Eh
Sum of electronic and zero-point Energies -896.180077 Eh
Sum of electronic and thermal Energies -896.160475 Eh
Sum of electronic and thermal Enthalpies -896.159531 Eh
Sum of electronic and thermal Free Energies -896.229759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6074 -3.8579 2.6549 5.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2772 -126.7111 -114.1794 -3.6169 -0.1656 -7.3182

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