GENERAL INFO

Title: 000115282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -729.267735843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7114 -3.2647 0.4439 4.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6397 -111.5623 -96.5595 -0.3663 -1.2489 -5.7271

JOB |

Energies

Energy Value Units
SCF Done: -729.267594374 Eh
Zero-point correction 0.316315 Eh
Thermal correction to Energy 0.332827 Eh
Thermal correction to Enthalpy 0.333771 Eh
Thermal correction to Gibbs Free Energy 0.272011 Eh
Sum of electronic and zero-point Energies -728.951280 Eh
Sum of electronic and thermal Energies -728.934768 Eh
Sum of electronic and thermal Enthalpies -728.933823 Eh
Sum of electronic and thermal Free Energies -728.995584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6047 2.7682 -1.9395 4.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6250 -97.0981 -110.1650 0.9127 1.9866 7.0542

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