GENERAL INFO

Title: 000282848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.615665041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 4.6321 1.3250 5.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8506 -105.8273 -113.6748 5.2950 -1.4284 4.6126

JOB |

Energies

Energy Value Units
SCF Done: -895.615679282 Eh
Zero-point correction 0.230151 Eh
Thermal correction to Energy 0.245943 Eh
Thermal correction to Enthalpy 0.246887 Eh
Thermal correction to Gibbs Free Energy 0.186020 Eh
Sum of electronic and zero-point Energies -895.385529 Eh
Sum of electronic and thermal Energies -895.369736 Eh
Sum of electronic and thermal Enthalpies -895.368792 Eh
Sum of electronic and thermal Free Energies -895.429659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3105 4.7351 0.4598 5.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4792 -105.2611 -115.1794 4.5498 -1.9702 2.9992

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