GENERAL INFO

Title: 000059401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 1
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: -745.211164465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5529 1.6236 0.8912 2.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1262 -104.2675 -97.6605 0.7775 -5.7605 4.6043

JOB |

Energies

Energy Value Units
SCF Done: -745.211163833 Eh
Zero-point correction 0.301501 Eh
Thermal correction to Energy 0.319050 Eh
Thermal correction to Enthalpy 0.319994 Eh
Thermal correction to Gibbs Free Energy 0.252673 Eh
Sum of electronic and zero-point Energies -744.909663 Eh
Sum of electronic and thermal Energies -744.892114 Eh
Sum of electronic and thermal Enthalpies -744.891170 Eh
Sum of electronic and thermal Free Energies -744.958490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5410 1.6953 -0.7714 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0465 -95.6366 -105.8999 -4.3871 -4.3912 2.0379

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