GENERAL INFO

Title: 000294663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186056
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: -931.469449265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 -3.1534 -0.0005 3.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6988 -120.1734 -116.1137 -10.6532 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -931.469449881 Eh
Zero-point correction 0.205499 Eh
Thermal correction to Energy 0.219797 Eh
Thermal correction to Enthalpy 0.220741 Eh
Thermal correction to Gibbs Free Energy 0.163276 Eh
Sum of electronic and zero-point Energies -931.263951 Eh
Sum of electronic and thermal Energies -931.249653 Eh
Sum of electronic and thermal Enthalpies -931.248709 Eh
Sum of electronic and thermal Free Energies -931.306174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4843 -3.1540 0.0003 3.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7452 -119.9611 -116.1137 -10.8170 0.0001 0.0015

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