GENERAL INFO

Title: 000269700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163441
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: -931.524726470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0371 0.3591 -0.3108 1.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4691 -103.8891 -124.1888 -1.6146 -1.0091 -0.4886

JOB |

Energies

Energy Value Units
SCF Done: -931.524737582 Eh
Zero-point correction 0.205608 Eh
Thermal correction to Energy 0.221309 Eh
Thermal correction to Enthalpy 0.222253 Eh
Thermal correction to Gibbs Free Energy 0.161558 Eh
Sum of electronic and zero-point Energies -931.319130 Eh
Sum of electronic and thermal Energies -931.303429 Eh
Sum of electronic and thermal Enthalpies -931.302485 Eh
Sum of electronic and thermal Free Energies -931.363179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0373 -0.1494 0.4505 1.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5592 -108.1032 -119.7905 2.8973 0.9726 -8.3463

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