GENERAL INFO

Title: 000263080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO4
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: -931.410481317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9390 -3.8151 -1.5461 8.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9050 -117.3551 -113.9324 -10.2095 -4.0700 1.0194

JOB |

Energies

Energy Value Units
SCF Done: -931.410476087 Eh
Zero-point correction 0.204822 Eh
Thermal correction to Energy 0.220208 Eh
Thermal correction to Enthalpy 0.221152 Eh
Thermal correction to Gibbs Free Energy 0.160726 Eh
Sum of electronic and zero-point Energies -931.205654 Eh
Sum of electronic and thermal Energies -931.190268 Eh
Sum of electronic and thermal Enthalpies -931.189324 Eh
Sum of electronic and thermal Free Energies -931.249750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9297 -4.0786 -0.6738 8.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7859 -115.1542 -115.9539 11.2861 1.4674 -2.3583

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