GENERAL INFO

Title: 000244210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO4
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: -855.250498668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0281 1.3811 0.0962 8.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2195 -102.7700 -106.1628 -13.0325 -1.2626 0.1673

JOB |

Energies

Energy Value Units
SCF Done: -855.250489800 Eh
Zero-point correction 0.191492 Eh
Thermal correction to Energy 0.206627 Eh
Thermal correction to Enthalpy 0.207572 Eh
Thermal correction to Gibbs Free Energy 0.145802 Eh
Sum of electronic and zero-point Energies -855.058997 Eh
Sum of electronic and thermal Energies -855.043862 Eh
Sum of electronic and thermal Enthalpies -855.042918 Eh
Sum of electronic and thermal Free Energies -855.104688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0289 -1.3805 0.0124 8.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3814 -102.8159 -106.1629 -13.0657 -0.0029 0.0804

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