GENERAL INFO

Title: 000148972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 3
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: -917.630076058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1319 -1.5910 2.1325 4.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0023 -119.5266 -123.8959 22.0570 -8.2244 -6.6062

JOB |

Energies

Energy Value Units
SCF Done: -917.630078648 Eh
Zero-point correction 0.329937 Eh
Thermal correction to Energy 0.349849 Eh
Thermal correction to Enthalpy 0.350793 Eh
Thermal correction to Gibbs Free Energy 0.278859 Eh
Sum of electronic and zero-point Energies -917.300142 Eh
Sum of electronic and thermal Energies -917.280230 Eh
Sum of electronic and thermal Enthalpies -917.279286 Eh
Sum of electronic and thermal Free Energies -917.351220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1026 2.4725 -1.0715 4.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0209 -116.5034 -128.5125 -23.1953 -1.7524 -3.5027

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