GENERAL INFO

Title: 000150328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 4
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: -970.672762290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5773 -2.0676 3.1861 7.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6055 -98.8226 -124.2819 -1.6217 -5.6097 -5.8682

JOB |

Energies

Energy Value Units
SCF Done: -970.672798048 Eh
Zero-point correction 0.234876 Eh
Thermal correction to Energy 0.249935 Eh
Thermal correction to Enthalpy 0.250879 Eh
Thermal correction to Gibbs Free Energy 0.193370 Eh
Sum of electronic and zero-point Energies -970.437922 Eh
Sum of electronic and thermal Energies -970.422863 Eh
Sum of electronic and thermal Enthalpies -970.421919 Eh
Sum of electronic and thermal Free Energies -970.479428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6424 1.9104 -3.1491 7.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5847 -99.1377 -124.2074 1.3610 5.9175 -5.6301

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