GENERAL INFO

Title: 000208431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122065
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: -896.563131834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1571 -4.9762 -0.3514 5.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2848 -119.0548 -113.4593 1.1620 3.0398 3.0699

JOB |

Energies

Energy Value Units
SCF Done: -896.563107816 Eh
Zero-point correction 0.316677 Eh
Thermal correction to Energy 0.336870 Eh
Thermal correction to Enthalpy 0.337815 Eh
Thermal correction to Gibbs Free Energy 0.266949 Eh
Sum of electronic and zero-point Energies -896.246431 Eh
Sum of electronic and thermal Energies -896.226237 Eh
Sum of electronic and thermal Enthalpies -896.225293 Eh
Sum of electronic and thermal Free Energies -896.296159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 -4.9605 0.8488 5.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0779 -117.3006 -115.4026 2.6203 2.5030 4.4693

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