GENERAL INFO

Title: 000218230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O
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: -728.031781417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0030 -3.8047 1.4126 5.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9359 -96.5697 -105.3069 -11.3701 -1.1359 -2.5614

JOB |

Energies

Energy Value Units
SCF Done: -728.031766002 Eh
Zero-point correction 0.291682 Eh
Thermal correction to Energy 0.308554 Eh
Thermal correction to Enthalpy 0.309498 Eh
Thermal correction to Gibbs Free Energy 0.244867 Eh
Sum of electronic and zero-point Energies -727.740084 Eh
Sum of electronic and thermal Energies -727.723212 Eh
Sum of electronic and thermal Enthalpies -727.722268 Eh
Sum of electronic and thermal Free Energies -727.786899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9794 -3.7488 -1.6151 5.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7216 -97.9638 -105.0283 12.0683 0.2380 2.9561

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