GENERAL INFO

Title: 000057151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -767.282850255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 -5.2878 0.6870 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3237 -103.5067 -109.4877 3.8431 0.8291 2.0835

JOB |

Energies

Energy Value Units
SCF Done: -767.282848416 Eh
Zero-point correction 0.318478 Eh
Thermal correction to Energy 0.336964 Eh
Thermal correction to Enthalpy 0.337908 Eh
Thermal correction to Gibbs Free Energy 0.272095 Eh
Sum of electronic and zero-point Energies -766.964370 Eh
Sum of electronic and thermal Energies -766.945884 Eh
Sum of electronic and thermal Enthalpies -766.944940 Eh
Sum of electronic and thermal Free Energies -767.010753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0557 5.2854 -0.7144 5.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4379 -103.6196 -109.5480 -3.1641 -0.8464 2.1910

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