GENERAL INFO

Title: 000024071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 2
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: -896.485373420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 1.9736 3.5752 4.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2687 -111.6953 -120.0196 2.9182 -1.9364 -3.3986

JOB |

Energies

Energy Value Units
SCF Done: -896.485378909 Eh
Zero-point correction 0.315349 Eh
Thermal correction to Energy 0.336669 Eh
Thermal correction to Enthalpy 0.337613 Eh
Thermal correction to Gibbs Free Energy 0.263489 Eh
Sum of electronic and zero-point Energies -896.170030 Eh
Sum of electronic and thermal Energies -896.148710 Eh
Sum of electronic and thermal Enthalpies -896.147765 Eh
Sum of electronic and thermal Free Energies -896.221890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -0.4925 4.0234 4.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1831 -110.6196 -121.9642 3.7115 0.4151 -0.1376

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