GENERAL INFO

Title: 000236486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.675581778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8813 -0.0001 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9679 -81.0162 -113.8941 -0.0009 0.0021 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -821.675581778 Eh
Zero-point correction 0.246777 Eh
Thermal correction to Energy 0.263032 Eh
Thermal correction to Enthalpy 0.263976 Eh
Thermal correction to Gibbs Free Energy 0.202660 Eh
Sum of electronic and zero-point Energies -821.428805 Eh
Sum of electronic and thermal Energies -821.412550 Eh
Sum of electronic and thermal Enthalpies -821.411606 Eh
Sum of electronic and thermal Free Energies -821.472922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8813 0.0001 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9679 -80.7002 -113.8941 0.0000 -0.0021 0.0023

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