GENERAL INFO

Title: 000055489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -743.273976218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9100 -2.7356 0.0744 7.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2038 -87.8388 -92.7960 -9.1705 0.0468 -0.1127

JOB |

Energies

Energy Value Units
SCF Done: -743.273973257 Eh
Zero-point correction 0.207435 Eh
Thermal correction to Energy 0.220124 Eh
Thermal correction to Enthalpy 0.221068 Eh
Thermal correction to Gibbs Free Energy 0.167920 Eh
Sum of electronic and zero-point Energies -743.066538 Eh
Sum of electronic and thermal Energies -743.053849 Eh
Sum of electronic and thermal Enthalpies -743.052905 Eh
Sum of electronic and thermal Free Energies -743.106053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8578 2.8637 -0.0701 7.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1748 -87.8244 -92.7956 9.1564 -0.0277 -0.1271

Report data Creative Commons License
This HTML file Creative Commons License