GENERAL INFO

Title: 000261602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9NO4
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: -1007.62820630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3492 3.2145 0.0432 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7000 -132.7501 -129.1755 1.7247 -0.2929 1.2794

JOB |

Energies

Energy Value Units
SCF Done: -1007.62819741 Eh
Zero-point correction 0.218304 Eh
Thermal correction to Energy 0.234693 Eh
Thermal correction to Enthalpy 0.235637 Eh
Thermal correction to Gibbs Free Energy 0.174085 Eh
Sum of electronic and zero-point Energies -1007.409893 Eh
Sum of electronic and thermal Energies -1007.393505 Eh
Sum of electronic and thermal Enthalpies -1007.392561 Eh
Sum of electronic and thermal Free Energies -1007.454112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2307 -3.2982 0.0071 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1037 -132.2466 -129.2011 3.4053 0.3732 -1.3662

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