GENERAL INFO

Title: 000058108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35550
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: -728.011175609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 4.1289 1.3234 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2504 -100.1685 -103.1429 -5.9713 -2.2181 2.2095

JOB |

Energies

Energy Value Units
SCF Done: -728.011127400 Eh
Zero-point correction 0.292944 Eh
Thermal correction to Energy 0.307976 Eh
Thermal correction to Enthalpy 0.308920 Eh
Thermal correction to Gibbs Free Energy 0.248735 Eh
Sum of electronic and zero-point Energies -727.718184 Eh
Sum of electronic and thermal Energies -727.703152 Eh
Sum of electronic and thermal Enthalpies -727.702208 Eh
Sum of electronic and thermal Free Energies -727.762393 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 -4.2838 0.6706 4.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2512 -99.3723 -104.2842 5.3167 -0.6999 0.0454

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