GENERAL INFO

Title: 000231150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140316
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: -855.274845682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9217 3.3217 -1.4185 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7339 -106.7960 -101.1811 32.5577 0.2284 -3.1009

JOB |

Energies

Energy Value Units
SCF Done: -855.274824543 Eh
Zero-point correction 0.192124 Eh
Thermal correction to Energy 0.206111 Eh
Thermal correction to Enthalpy 0.207055 Eh
Thermal correction to Gibbs Free Energy 0.150202 Eh
Sum of electronic and zero-point Energies -855.082701 Eh
Sum of electronic and thermal Energies -855.068714 Eh
Sum of electronic and thermal Enthalpies -855.067770 Eh
Sum of electronic and thermal Free Energies -855.124622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6573 2.9745 2.1483 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8532 -110.9394 -101.5579 -30.9804 -6.4986 -0.8977

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