GENERAL INFO

Title: 000084728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -821.575727666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8790 5.5729 -0.3046 6.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8841 -114.8107 -110.8152 -6.0612 -2.3507 -3.0004

JOB |

Energies

Energy Value Units
SCF Done: -821.575746130 Eh
Zero-point correction 0.246258 Eh
Thermal correction to Energy 0.262331 Eh
Thermal correction to Enthalpy 0.263275 Eh
Thermal correction to Gibbs Free Energy 0.202458 Eh
Sum of electronic and zero-point Energies -821.329488 Eh
Sum of electronic and thermal Energies -821.313416 Eh
Sum of electronic and thermal Enthalpies -821.312471 Eh
Sum of electronic and thermal Free Energies -821.373288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9310 -5.3021 1.6519 6.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0672 -116.0922 -109.8497 6.7849 0.5921 -1.3156

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