GENERAL INFO

Title: 000280078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.942635162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5545 -3.7264 -1.5365 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3628 -103.2427 -127.6209 -0.3744 3.1554 -5.0133

JOB |

Energies

Energy Value Units
SCF Done: -971.942678705 Eh
Zero-point correction 0.255069 Eh
Thermal correction to Energy 0.273759 Eh
Thermal correction to Enthalpy 0.274703 Eh
Thermal correction to Gibbs Free Energy 0.206305 Eh
Sum of electronic and zero-point Energies -971.687610 Eh
Sum of electronic and thermal Energies -971.668920 Eh
Sum of electronic and thermal Enthalpies -971.667976 Eh
Sum of electronic and thermal Free Energies -971.736374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 -3.6624 1.5649 4.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9537 -102.6444 -127.9337 0.2974 2.0475 4.7338

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