GENERAL INFO

Title: 000193218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -822.827426768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4586 -3.2778 1.6065 4.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1101 -117.5905 -110.3625 3.1501 1.1776 -6.1839

JOB |

Energies

Energy Value Units
SCF Done: -822.827457804 Eh
Zero-point correction 0.268856 Eh
Thermal correction to Energy 0.285842 Eh
Thermal correction to Enthalpy 0.286787 Eh
Thermal correction to Gibbs Free Energy 0.220619 Eh
Sum of electronic and zero-point Energies -822.558602 Eh
Sum of electronic and thermal Energies -822.541615 Eh
Sum of electronic and thermal Enthalpies -822.540671 Eh
Sum of electronic and thermal Free Energies -822.606839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3826 -2.5521 -2.6794 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8445 -119.1000 -107.9878 -5.0668 1.2858 2.9843

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