GENERAL INFO

Title: 000247054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151244
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: -932.428580690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7327 2.3198 4.3343 8.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2830 -106.4606 -121.0262 -5.7724 -10.8327 -2.8879

JOB |

Energies

Energy Value Units
SCF Done: -932.428593330 Eh
Zero-point correction 0.211893 Eh
Thermal correction to Energy 0.227567 Eh
Thermal correction to Enthalpy 0.228511 Eh
Thermal correction to Gibbs Free Energy 0.167993 Eh
Sum of electronic and zero-point Energies -932.216700 Eh
Sum of electronic and thermal Energies -932.201027 Eh
Sum of electronic and thermal Enthalpies -932.200082 Eh
Sum of electronic and thermal Free Energies -932.260600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9666 1.4478 4.3441 8.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2262 -105.6234 -121.5279 -3.4208 -11.4061 -0.8833

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