GENERAL INFO

Title: 000208294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122154
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: -728.028226715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3325 -1.4376 -2.7848 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5501 -94.9823 -104.2559 -7.4699 -4.4917 -7.9306

JOB |

Energies

Energy Value Units
SCF Done: -728.028208696 Eh
Zero-point correction 0.293263 Eh
Thermal correction to Energy 0.309040 Eh
Thermal correction to Enthalpy 0.309985 Eh
Thermal correction to Gibbs Free Energy 0.249612 Eh
Sum of electronic and zero-point Energies -727.734945 Eh
Sum of electronic and thermal Energies -727.719168 Eh
Sum of electronic and thermal Enthalpies -727.718224 Eh
Sum of electronic and thermal Free Energies -727.778597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3048 1.5443 -2.7503 3.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6013 -93.2629 -105.5530 -5.2797 5.4285 7.4595

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