GENERAL INFO

Title: 000129351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.089781465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8357 0.2778 -0.3171 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5864 -85.4295 -102.3125 -0.3397 3.1463 -1.2064

JOB |

Energies

Energy Value Units
SCF Done: -728.089791224 Eh
Zero-point correction 0.295632 Eh
Thermal correction to Energy 0.311022 Eh
Thermal correction to Enthalpy 0.311966 Eh
Thermal correction to Gibbs Free Energy 0.254182 Eh
Sum of electronic and zero-point Energies -727.794159 Eh
Sum of electronic and thermal Energies -727.778769 Eh
Sum of electronic and thermal Enthalpies -727.777825 Eh
Sum of electronic and thermal Free Energies -727.835610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8290 -0.3303 -0.3445 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0710 -85.4422 -102.2894 0.3904 -2.8867 1.0997

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