GENERAL INFO

Title: 000118016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 2
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: -839.975782166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3475 3.7957 -3.3868 5.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8501 -107.7450 -116.3963 -1.1746 3.2572 4.9695

JOB |

Energies

Energy Value Units
SCF Done: -839.975763707 Eh
Zero-point correction 0.275771 Eh
Thermal correction to Energy 0.294280 Eh
Thermal correction to Enthalpy 0.295224 Eh
Thermal correction to Gibbs Free Energy 0.227127 Eh
Sum of electronic and zero-point Energies -839.699992 Eh
Sum of electronic and thermal Energies -839.681484 Eh
Sum of electronic and thermal Enthalpies -839.680540 Eh
Sum of electronic and thermal Free Energies -839.748637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3485 -4.0860 -3.0293 5.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2674 -109.5680 -115.2515 -0.8861 -3.1018 -5.9862

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