GENERAL INFO

Title: 000252777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.380788498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3532 -2.2245 0.2167 7.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8033 -93.6641 -109.7523 -1.2034 0.5460 0.5966

JOB |

Energies

Energy Value Units
SCF Done: -893.380815991 Eh
Zero-point correction 0.199930 Eh
Thermal correction to Energy 0.214660 Eh
Thermal correction to Enthalpy 0.215604 Eh
Thermal correction to Gibbs Free Energy 0.156771 Eh
Sum of electronic and zero-point Energies -893.180886 Eh
Sum of electronic and thermal Energies -893.166156 Eh
Sum of electronic and thermal Enthalpies -893.165212 Eh
Sum of electronic and thermal Free Energies -893.224045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1917 2.7093 0.0059 7.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5950 -93.7052 -109.7613 -3.1674 -0.0050 -0.0387

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