GENERAL INFO

Title: 000293723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10N2O4
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: -1062.94143777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -0.0259 -3.6097 3.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2569 -144.2538 -127.0670 -0.6044 0.0386 0.1174

JOB |

Energies

Energy Value Units
SCF Done: -1062.94146794 Eh
Zero-point correction 0.234981 Eh
Thermal correction to Energy 0.252676 Eh
Thermal correction to Enthalpy 0.253620 Eh
Thermal correction to Gibbs Free Energy 0.187620 Eh
Sum of electronic and zero-point Energies -1062.706487 Eh
Sum of electronic and thermal Energies -1062.688792 Eh
Sum of electronic and thermal Enthalpies -1062.687848 Eh
Sum of electronic and thermal Free Energies -1062.753848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.6100 -0.0120 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9729 -126.8578 -143.5359 -0.0273 6.4405 0.0611

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