GENERAL INFO

Title: 000241816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO4
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: -1008.80846678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1085 -3.9991 1.1200 4.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2805 -110.3646 -131.1587 -10.3503 10.2940 -0.7496

JOB |

Energies

Energy Value Units
SCF Done: -1008.80850583 Eh
Zero-point correction 0.238970 Eh
Thermal correction to Energy 0.257162 Eh
Thermal correction to Enthalpy 0.258106 Eh
Thermal correction to Gibbs Free Energy 0.190346 Eh
Sum of electronic and zero-point Energies -1008.569536 Eh
Sum of electronic and thermal Energies -1008.551344 Eh
Sum of electronic and thermal Enthalpies -1008.550400 Eh
Sum of electronic and thermal Free Energies -1008.618160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3575 4.0475 0.4990 4.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8717 -112.2967 -129.8013 -14.0569 -6.9835 -2.3314

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