GENERAL INFO

Title: 000281275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.588568117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7491 -0.9337 -0.8600 7.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3439 -115.3814 -109.2222 -3.1841 3.5793 -5.4706

JOB |

Energies

Energy Value Units
SCF Done: -932.588557251 Eh
Zero-point correction 0.225667 Eh
Thermal correction to Energy 0.242660 Eh
Thermal correction to Enthalpy 0.243604 Eh
Thermal correction to Gibbs Free Energy 0.178501 Eh
Sum of electronic and zero-point Energies -932.362890 Eh
Sum of electronic and thermal Energies -932.345897 Eh
Sum of electronic and thermal Enthalpies -932.344953 Eh
Sum of electronic and thermal Free Energies -932.410057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7715 -0.5386 0.9834 7.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0030 -106.3102 -118.0423 4.7272 0.9512 2.2614

Report data Creative Commons License
This HTML file Creative Commons License