GENERAL INFO

Title: 000217669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.566489364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5357 2.0779 -0.0002 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8072 -94.8075 -113.0545 7.8597 -0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -857.566519471 Eh
Zero-point correction 0.224330 Eh
Thermal correction to Energy 0.239628 Eh
Thermal correction to Enthalpy 0.240572 Eh
Thermal correction to Gibbs Free Energy 0.181590 Eh
Sum of electronic and zero-point Energies -857.342189 Eh
Sum of electronic and thermal Energies -857.326892 Eh
Sum of electronic and thermal Enthalpies -857.325948 Eh
Sum of electronic and thermal Free Energies -857.384929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 -2.1934 -0.0002 3.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7642 -95.2845 -113.0555 7.6833 0.0014 0.0000

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