GENERAL INFO

Title: 000002438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248
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: -728.039148440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2254 2.1790 -0.0001 2.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4775 -93.2002 -105.0919 7.2939 -0.0030 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -728.039155501 Eh
Zero-point correction 0.294077 Eh
Thermal correction to Energy 0.309386 Eh
Thermal correction to Enthalpy 0.310331 Eh
Thermal correction to Gibbs Free Energy 0.251336 Eh
Sum of electronic and zero-point Energies -727.745079 Eh
Sum of electronic and thermal Energies -727.729769 Eh
Sum of electronic and thermal Enthalpies -727.728825 Eh
Sum of electronic and thermal Free Energies -727.787819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2433 2.1689 0.0001 2.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9909 -93.1283 -105.0920 -7.5878 -0.0030 -0.0025

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