GENERAL INFO

Title: 000250358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO4
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: -1009.99384779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9084 -0.8332 1.1586 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8150 -134.6291 -127.7057 34.7272 -6.2333 0.7432

JOB |

Energies

Energy Value Units
SCF Done: -1009.99382451 Eh
Zero-point correction 0.260217 Eh
Thermal correction to Energy 0.279503 Eh
Thermal correction to Enthalpy 0.280448 Eh
Thermal correction to Gibbs Free Energy 0.209507 Eh
Sum of electronic and zero-point Energies -1009.733607 Eh
Sum of electronic and thermal Energies -1009.714321 Eh
Sum of electronic and thermal Enthalpies -1009.713377 Eh
Sum of electronic and thermal Free Energies -1009.784317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 0.9070 1.0872 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3427 -135.2429 -127.7958 34.7615 3.2980 -0.4731

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