GENERAL INFO

Title: 000244579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9NO3
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: -932.459432425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2331 4.0612 -0.5341 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5237 -124.7262 -124.5139 6.0959 -3.3968 -6.2373

JOB |

Energies

Energy Value Units
SCF Done: -932.459432549 Eh
Zero-point correction 0.213062 Eh
Thermal correction to Energy 0.228631 Eh
Thermal correction to Enthalpy 0.229575 Eh
Thermal correction to Gibbs Free Energy 0.169310 Eh
Sum of electronic and zero-point Energies -932.246370 Eh
Sum of electronic and thermal Energies -932.230801 Eh
Sum of electronic and thermal Enthalpies -932.229857 Eh
Sum of electronic and thermal Free Energies -932.290123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2288 -4.0662 0.5224 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7704 -124.7372 -124.5277 -6.2193 3.4575 -6.2401

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