GENERAL INFO

Title: 000216016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127036
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: -728.011176478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4816 2.8772 -0.6332 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5579 -95.2432 -103.5281 11.4162 -5.1543 3.0260

JOB |

Energies

Energy Value Units
SCF Done: -728.011159603 Eh
Zero-point correction 0.294354 Eh
Thermal correction to Energy 0.309873 Eh
Thermal correction to Enthalpy 0.310817 Eh
Thermal correction to Gibbs Free Energy 0.249186 Eh
Sum of electronic and zero-point Energies -727.716805 Eh
Sum of electronic and thermal Energies -727.701287 Eh
Sum of electronic and thermal Enthalpies -727.700343 Eh
Sum of electronic and thermal Free Energies -727.761974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 -2.9219 0.4378 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1484 -96.3954 -102.8821 -11.9156 4.0267 3.2881

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