GENERAL INFO

Title: 000256953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162176
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: -728.050039428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6194 -0.9019 -6.6720 7.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3281 -98.8895 -108.4729 2.1829 11.2317 1.9923

JOB |

Energies

Energy Value Units
SCF Done: -728.050108713 Eh
Zero-point correction 0.290997 Eh
Thermal correction to Energy 0.307862 Eh
Thermal correction to Enthalpy 0.308806 Eh
Thermal correction to Gibbs Free Energy 0.246777 Eh
Sum of electronic and zero-point Energies -727.759111 Eh
Sum of electronic and thermal Energies -727.742247 Eh
Sum of electronic and thermal Enthalpies -727.741303 Eh
Sum of electronic and thermal Free Energies -727.803332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5647 4.3228 5.1895 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6282 -99.6993 -108.6693 -7.3458 -7.8556 -3.8831

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