GENERAL INFO

Title: 000263267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4
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: -970.679100856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3130 -4.4315 -0.3169 6.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2001 -113.8081 -123.4203 3.7074 1.4540 1.7952

JOB |

Energies

Energy Value Units
SCF Done: -970.679107008 Eh
Zero-point correction 0.232321 Eh
Thermal correction to Energy 0.248848 Eh
Thermal correction to Enthalpy 0.249792 Eh
Thermal correction to Gibbs Free Energy 0.186173 Eh
Sum of electronic and zero-point Energies -970.446786 Eh
Sum of electronic and thermal Energies -970.430259 Eh
Sum of electronic and thermal Enthalpies -970.429315 Eh
Sum of electronic and thermal Free Energies -970.492934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2230 4.5462 -0.1374 6.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9358 -113.2875 -123.5567 4.1071 -1.4177 -1.3074

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