GENERAL INFO

Title: 000202086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121418
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: -728.017297829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6737 0.9098 2.9099 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1623 -99.5987 -102.2028 4.8589 -2.0288 0.1658

JOB |

Energies

Energy Value Units
SCF Done: -728.017281527 Eh
Zero-point correction 0.288839 Eh
Thermal correction to Energy 0.306062 Eh
Thermal correction to Enthalpy 0.307006 Eh
Thermal correction to Gibbs Free Energy 0.244010 Eh
Sum of electronic and zero-point Energies -727.728443 Eh
Sum of electronic and thermal Energies -727.711220 Eh
Sum of electronic and thermal Enthalpies -727.710276 Eh
Sum of electronic and thermal Free Energies -727.773272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9016 -0.3046 2.5615 6.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4067 -100.3780 -101.9949 3.6787 2.9732 -0.1684

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