GENERAL INFO

Title: 000225705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO6
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: -1043.63552717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9530 2.0827 0.3195 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0480 -130.0211 -109.6767 34.4258 5.7768 -7.7427

JOB |

Energies

Energy Value Units
SCF Done: -1043.63554031 Eh
Zero-point correction 0.205050 Eh
Thermal correction to Energy 0.223109 Eh
Thermal correction to Enthalpy 0.224053 Eh
Thermal correction to Gibbs Free Energy 0.156197 Eh
Sum of electronic and zero-point Energies -1043.430490 Eh
Sum of electronic and thermal Energies -1043.412431 Eh
Sum of electronic and thermal Enthalpies -1043.411487 Eh
Sum of electronic and thermal Free Energies -1043.479343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8887 2.0922 0.4251 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0106 -133.4807 -107.9399 -33.7310 -4.8957 -2.7798

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