GENERAL INFO

Title: 000260403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3
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: -818.322961448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2580 2.1702 -0.0058 6.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0051 -102.5746 -107.1832 -9.9281 0.0446 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -818.322962246 Eh
Zero-point correction 0.196581 Eh
Thermal correction to Energy 0.210838 Eh
Thermal correction to Enthalpy 0.211782 Eh
Thermal correction to Gibbs Free Energy 0.155418 Eh
Sum of electronic and zero-point Energies -818.126381 Eh
Sum of electronic and thermal Energies -818.112125 Eh
Sum of electronic and thermal Enthalpies -818.111180 Eh
Sum of electronic and thermal Free Energies -818.167545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2715 -2.1306 0.0058 6.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5793 -102.5781 -107.1832 9.9503 -0.0452 -0.0043

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