GENERAL INFO

Title: 000191534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115107
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: -917.600203800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9607 -2.2893 -2.0355 6.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4007 -105.0276 -123.7248 -22.8407 -6.6206 -4.4246

JOB |

Energies

Energy Value Units
SCF Done: -917.600196701 Eh
Zero-point correction 0.327795 Eh
Thermal correction to Energy 0.348244 Eh
Thermal correction to Enthalpy 0.349188 Eh
Thermal correction to Gibbs Free Energy 0.278244 Eh
Sum of electronic and zero-point Energies -917.272402 Eh
Sum of electronic and thermal Energies -917.251953 Eh
Sum of electronic and thermal Enthalpies -917.251009 Eh
Sum of electronic and thermal Free Energies -917.321953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8960 -2.5895 -1.8560 6.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1925 -107.4426 -123.1636 -24.7770 -6.2654 -4.1872

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