GENERAL INFO

Title: 000079580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51258
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: -727.993542310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2688 -3.7684 -1.1570 4.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7201 -112.9126 -101.7269 -0.7774 0.3146 -3.3467

JOB |

Energies

Energy Value Units
SCF Done: -727.993593055 Eh
Zero-point correction 0.291592 Eh
Thermal correction to Energy 0.307915 Eh
Thermal correction to Enthalpy 0.308859 Eh
Thermal correction to Gibbs Free Energy 0.248097 Eh
Sum of electronic and zero-point Energies -727.702001 Eh
Sum of electronic and thermal Energies -727.685678 Eh
Sum of electronic and thermal Enthalpies -727.684734 Eh
Sum of electronic and thermal Free Energies -727.745496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 -3.9767 0.0196 4.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6648 -113.7558 -100.8302 1.9353 -0.0668 0.0438

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