GENERAL INFO

Title: 000179957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 2
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: -749.104322512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4518 -0.8243 3.8917 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7185 -96.2099 -106.2006 3.0153 3.2632 3.8553

JOB |

Energies

Energy Value Units
SCF Done: -749.104302211 Eh
Zero-point correction 0.301849 Eh
Thermal correction to Energy 0.318990 Eh
Thermal correction to Enthalpy 0.319934 Eh
Thermal correction to Gibbs Free Energy 0.257015 Eh
Sum of electronic and zero-point Energies -748.802453 Eh
Sum of electronic and thermal Energies -748.785312 Eh
Sum of electronic and thermal Enthalpies -748.784368 Eh
Sum of electronic and thermal Free Energies -748.847287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 -1.3309 3.7655 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9497 -96.7745 -105.6122 2.5249 2.7281 5.0836

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