GENERAL INFO

Title: 000075525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -704.128852886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5010 0.0440 -2.6683 5.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4446 -95.3708 -84.9626 -0.2421 9.3131 -0.0631

JOB |

Energies

Energy Value Units
SCF Done: -704.128853161 Eh
Zero-point correction 0.177079 Eh
Thermal correction to Energy 0.189239 Eh
Thermal correction to Enthalpy 0.190183 Eh
Thermal correction to Gibbs Free Energy 0.137477 Eh
Sum of electronic and zero-point Energies -703.951774 Eh
Sum of electronic and thermal Energies -703.939614 Eh
Sum of electronic and thermal Enthalpies -703.938670 Eh
Sum of electronic and thermal Free Energies -703.991376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4994 -0.0544 2.6707 5.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3141 -95.3722 -85.0160 0.2016 -9.0159 -0.0254

Report data Creative Commons License
This HTML file Creative Commons License