GENERAL INFO

Title: 000233006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO5
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: -1085.17096272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 1.4188 -1.2641 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7760 -114.9127 -135.3341 -14.6648 -9.7770 -1.5234

JOB |

Energies

Energy Value Units
SCF Done: -1085.17095984 Eh
Zero-point correction 0.265318 Eh
Thermal correction to Energy 0.284932 Eh
Thermal correction to Enthalpy 0.285877 Eh
Thermal correction to Gibbs Free Energy 0.214699 Eh
Sum of electronic and zero-point Energies -1084.905641 Eh
Sum of electronic and thermal Energies -1084.886027 Eh
Sum of electronic and thermal Enthalpies -1084.885083 Eh
Sum of electronic and thermal Free Energies -1084.956261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 -1.3979 1.2899 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8052 -114.3735 -134.6511 14.8465 9.9891 -1.3352

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