GENERAL INFO

Title: 000081146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 3
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: -896.797579687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3017 1.7348 -0.0346 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5849 -115.6903 -113.1933 19.4475 -0.2935 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -896.797579963 Eh
Zero-point correction 0.252238 Eh
Thermal correction to Energy 0.268899 Eh
Thermal correction to Enthalpy 0.269843 Eh
Thermal correction to Gibbs Free Energy 0.204305 Eh
Sum of electronic and zero-point Energies -896.545341 Eh
Sum of electronic and thermal Energies -896.528681 Eh
Sum of electronic and thermal Enthalpies -896.527737 Eh
Sum of electronic and thermal Free Energies -896.593275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3030 1.7341 0.0067 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3935 -115.6214 -113.1939 -19.3012 -0.0055 0.0552

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