GENERAL INFO

Title: 000244087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.875237653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2972 -3.0033 1.1879 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2947 -130.5866 -123.7626 14.5002 -0.7053 -3.9915

JOB |

Energies

Energy Value Units
SCF Done: -971.875204180 Eh
Zero-point correction 0.254369 Eh
Thermal correction to Energy 0.272764 Eh
Thermal correction to Enthalpy 0.273709 Eh
Thermal correction to Gibbs Free Energy 0.206908 Eh
Sum of electronic and zero-point Energies -971.620835 Eh
Sum of electronic and thermal Energies -971.602440 Eh
Sum of electronic and thermal Enthalpies -971.601496 Eh
Sum of electronic and thermal Free Energies -971.668296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4445 -2.7541 1.1242 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8569 -131.9465 -123.9139 12.7604 -0.2176 -3.6644

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