GENERAL INFO

Title: 000094030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -894.358838260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0601 -3.2559 0.0012 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7684 -128.7935 -115.4212 18.4859 0.0015 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -894.358848207 Eh
Zero-point correction 0.206277 Eh
Thermal correction to Energy 0.220681 Eh
Thermal correction to Enthalpy 0.221626 Eh
Thermal correction to Gibbs Free Energy 0.164658 Eh
Sum of electronic and zero-point Energies -894.152571 Eh
Sum of electronic and thermal Energies -894.138167 Eh
Sum of electronic and thermal Enthalpies -894.137223 Eh
Sum of electronic and thermal Free Energies -894.194190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 3.2648 0.0019 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2256 -128.5180 -115.4214 18.7455 0.0020 0.0124

Report data Creative Commons License
This HTML file Creative Commons License